Search results for: first-order Voronoi

Authors: Alexandre Marin, Alexandra Bac, Laurent Astart

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New numerical methods for PDE resolution (such as Finite Volumes (FV) or Virtual Elements Method (VEM)) open new needs in terms of meshing of domains of interest, and in particular, polyhedral meshes have many advantages. One way to build such meshes consists of constructing Restricted Voronoi Diagrams (RVDs) whose boundaries respect the domain of interest. By minimizing a function defined for RVDs, the shapes of cells can be controlled, e.g., elongated according to user-defined directions or adjusted to comply with given aspect ratios (anisotropy) and density variations. In this paper, our contribution is threefold: First, we introduce a new gradient formula for the Voronoi tessellation energy under a continuous anisotropy field. Second, we describe a meshing algorithm based on the optimisation of this function that we validate against state-of-the-art approaches. Finally, we propose a hierarchical approach to speed up our meshing algorithm.

Keywords: anisotropic Voronoi diagrams, meshes for numerical simulations, optimisation, volumic polyhedral meshing

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Authors: Ali Essam El Shazly

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The Haussmannization plan of Cairo in 1867 formed a regular network of roundabout spaces, though deteriorated at present. The method of identifying the spatial structure of roundabout Cairo for conservation matches the voronoi diagram with the space syntax through their geometrical property of spatial convexity. In this initiative, the primary convex hull of first-order voronoi adopts the integral and control measurements of space syntax on Cairo’s roundabout generators. The functional essence of royal palaces optimizes the roundabout structure in terms of spatial measurements and the symbolic voronoi projection of 'Tahrir Roundabout' over the Giza Nile and Pyramids. Some roundabouts of major public and commercial landmarks surround the pole of 'Ezbekia Garden' with a higher control than integral measurements, which filter the new spatial structure from the adjacent traditional town. Nevertheless, the least integral and control measures correspond to the voronoi contents of pollutant workshops and the plateau of old Cairo Citadel with the visual compensation of new royal landmarks on top. Meanwhile, the extended suburbs of infinite voronoi polygons arrange high control generators of chateaux housing in 'garden city' environs. The point pattern of roundabouts determines the geometrical characteristics of voronoi polygons. The measured lengths of voronoi edges alternate between the zoned short range at the new poles of Cairo and the distributed structure of longer range. Nevertheless, the shortest range of generator-vertex geometry concentrates at 'Ezbekia Garden' where the crossways of vast Cairo intersect, which maximizes the variety of choice at different spatial resolutions. However, the symbolic 'Hippodrome' which is the largest public landmark forms exclusive geometrical measurements, while structuring a most integrative roundabout to parallel the royal syntax. Overview of the symbolic convex hull of voronoi with space syntax interconnects Parisian Cairo with the spatial chronology of scattered monuments to conceive one universal Cairo structure. Accordingly, the approached methodology of 'voronoi-syntax' prospects the future conservation of roundabout Cairo at the inferred city-level concept.

Keywords: roundabout Cairo, first-order Voronoi, space syntax, spatial structure

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Authors: Michael A. Kraus, Navid Pourmoghaddam, Martin Botz, Jens Schneider, Geralt Siebert

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Fragmentation analysis of tempered glass gives insight into the quality of the tempering process and defines a certain degree of safety as well. Different standard such as the European EN 12150-1 or the American ASTM C 1048/CPSC 16 CFR 1201 define a minimum number of fragments required for soda-lime safety glass on the basis of fragmentation test results for classification. This work presents an approach for the glass breakage pattern prediction using a Voronoi Tesselation over Random Fields. The random Voronoi tessellation is trained with and validated against data from several breakage patterns. The fragments in observation areas of 50 mm x 50 mm were used for training and validation. All glass specimen used in this study were commercially available soda-lime glasses at three different thicknesses levels of 4 mm, 8 mm and 12 mm. The results of this work form a Bayesian framework for the training and prediction of breakage patterns of tempered soda-lime glass using a Voronoi Random Field Tesselation. Uncertainties occurring in this process can be well quantified, and several statistical measures of the pattern can be preservation with this method. Within this work it was found, that different Random Fields as basis for the Voronoi Tesselation lead to differently well fitted statistical properties of the glass breakage patterns. As the methodology is derived and kept general, the framework could be also applied to other random tesselations and crack pattern modelling purposes.

Keywords: glass breakage predicition, Voronoi Random Field Tessellation, fragmentation analysis, Bayesian parameter identification

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Authors: Mohammad Ridzwan Bin Abd Rahim, Siegfried Schmauder, Yupiter HP Manurung, Peter Binkele, Meor Iqram B. Meor Ahmad, Kiarash Dogahe

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This paper deals with the short crack initiation of the material P91 under cyclic loading at two different temperatures, concluded with the estimation of the short crack initiation Wöhler (S/N) curve. An artificial but representative model microstructure was generated using Voronoi tessellation and the Finite Element Method, and the non-uniform stress distribution was calculated accordingly afterward. The number of cycles needed for crack initiation is estimated on the basis of the stress distribution in the model by applying the physically-based Tanaka-Mura model. Initial results show that the number of cycles to generate crack initiation is strongly correlated with temperature.

Keywords: short crack initiation, P91, Wöhler curve, Voronoi tessellation, Tanaka-Mura model

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Authors: P. Jayashree, S. Rajkumar

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With the trend of virtual and augmented reality environments booming to provide a life like experience, gaming is a major tool in supporting such learning environments. In this work, a variant of Voronoi heuristics, employing supervised learning for the TRON game is proposed. The paper discusses the features that would be really useful when a machine learning bot is to be used as an opponent against a human player. Various game scenarios, nature of the bot and the experimental results are provided for the proposed variant to prove that the approach is better than those that are currently followed.

Keywords: artificial Intelligence, automation, machine learning, TRON game, Voronoi heuristics

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Authors: Mert Turanli, Hakan Temeltas

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In this paper, we present an adaptive controller for decentralized coordination problem of multiple non-holonomic agents. The performance of the presented Multi-Agent Bounded Gain Forgetting (BGF) Composite Adaptive controller is compared against the tracking error criterion with a Feedback Linearization controller. By using the method, the sensor nodes move and reconfigure themselves in a coordinated way in response to a sensed environment. The multi-agent coordination is achieved through Centroidal Voronoi Tessellations and Coverage Control. Also, a consensus protocol is used for synchronization of the parameter vectors. The two controllers are given with their Lyapunov stability analysis and their stability is verified with simulation results. The simulations are carried out in MATLAB and ROS environments. Better performance is obtained with BGF Adaptive Controller.

Keywords: adaptive control, centroidal voronoi tessellations, composite adaptation, coordination, multi robots

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Authors: Yunus Onur Yildiz, Mesut Kirca

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In this study, mechanical properties of a nanoporous metal coated with a different metallic material are studied through a new atomistic modelling technique and molecular dynamics (MD) simulations. This new atomistic modelling technique is based on the Voronoi tessellation method for the purpose of geometric representation of the ligaments. With the proposed technique, atomistic models of nanoporous metals which have randomly oriented ligaments with non-uniform mass distribution along the ligament axis can be generated by enabling researchers to control both ligament length and diameter. Furthermore, by the utilization of this technique, atomistic models of coated nanoporous materials can be numerically obtained for further mechanical or thermal characterization. In general, this study consists of two stages. At the first stage, we use algorithms developed for generating atomic coordinates of the coated nanoporous material. In this regard, coordinates of randomly distributed points are determined in a controlled way to be employed in the establishment of the Voronoi tessellation, which results in randomly oriented and intersected line segments. Then, line segment representation of the Voronoi tessellation is transformed to atomic structure by a special process. This special process includes generation of non-uniform volumetric core region in which atoms can be generated based on a specific crystal structure. As an extension, this technique can be used for coating of nanoporous structures by creating another volumetric region encapsulating the core region in which atoms for the coating material are generated. The ultimate goal of the study at this stage is to generate atomic coordinates that can be employed in the MD simulations of randomly organized coated nanoporous structures. At the second stage of the study, mechanical behavior of the coated nanoporous models is investigated by examining deformation mechanisms through MD simulations. In this way, the effect of coating on the mechanical behavior of the selected material couple is investigated.

Keywords: atomistic modelling, molecular dynamic, nanoporous metals, voronoi tessellation

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Authors: Yosra Benchaabene, Noureddine Boujnah, Faouzi Zarai

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To meet the growing demand of users, the fifth generation (5G) will continue to provide services to higher data rates with higher carrier frequencies and wider bandwidths. As part of the 5G communication paradigm, Ultra Reliable Communication (URC) is envisaged as an important technology pillar for providing anywhere and anytime services to end users. Ultra Reliable Communication (URC) is considered an important technology that why it has become an active research topic. In this work, we analyze the availability of a service in the space domain. We characterize spatially available areas consisting of all locations that meet a performance requirement with confidence, and we define cell availability and system availability, individual user availability, and user-oriented system availability. Poisson point process (PPP) and Voronoi tessellation are adopted to model the spatial characteristics of a cell deployment in heterogeneous networks. Numerical results are presented, also highlighting the effect of different system parameters on the achievable link availability.

Keywords: URC, dependability and availability, space domain analysis, Poisson point process, Voronoi Tessellation

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Authors: Sopheak Sorn, Kwok Yip Szeto

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Reliability is one of the important measures of how well the system meets its design objective, and mathematically is the probability that a complex system will perform satisfactorily. When the system is described by a network of N components (nodes) and their L connection (links), the reliability of the system becomes a network design problem that is an NP-hard combinatorial optimization problem. In this paper, we address the network design problem for a random point set’s pattern in two dimensions. We make use of a Voronoi construction with each cell containing exactly one point in the point pattern and compute the reliability of the Voronoi’s dual, i.e. the Delaunay graph. We further investigate the communicability of the Delaunay network. We find that there is a positive correlation and a negative correlation between the homogeneity of a Delaunay's degree distribution with its reliability and its communicability respectively. Based on the correlations, we alter the communicability and the reliability by performing random edge flips, which preserve the number of links and nodes in the network but can increase the communicability in a Delaunay network at the cost of its reliability. This transformation is later used to optimize a Delaunay network with the optimum geometric mean between communicability and reliability. We also discuss the importance of the edge flips in the evolution of real soap froth in two dimensions.

Keywords: Communicability, Delaunay triangulation, Edge Flip, Reliability, Two dimensional network, Voronio

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Authors: Dmitry A. Koptelov, Leonid M. Mestetskiy

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Voronoi Diagram (VD) of finite set of disjoint simple polygons, called sites, is a partition of plane into loci (for each site at the locus) – regions, consisting of points that are closer to a given site than to all other. Set of polygons is a universal model for many applications in engineering, geoinformatics, design, computer vision, and graphics. VD of polygons construction usually done with a reduction to task of constructing VD of segments, for which there are effective O(n log n) algorithms for n segments. Preprocessing – constructing segments from polygons’ sides, and postprocessing – polygon’s loci construction by merging the loci of the sides of each polygon are also included in reduction. This approach doesn’t take into account two specific properties of the resulting segment sites. Firstly, all this segments are connected in pairs in the vertices of the polygons. Secondly, on the one side of each segment lies the interior of the polygon. The polygon is obviously included in its locus. Using this properties in the algorithm for VD construction is a resource to reduce computations. The article proposes an algorithm for the direct construction of VD of polygonal sites. Algorithm is based on sweepline paradigm, allowing to effectively take into account these properties. The solution is performed based on reduction. Preprocessing is the constructing of set of sites from vertices and edges of polygons. Each site has an orientation such that the interior of the polygon lies to the left of it. Proposed algorithm constructs VD for set of oriented sites with sweepline paradigm. Postprocessing is a selecting of edges of this VD formed by the centers of empty circles touching different polygons. Improving the efficiency of the proposed sweepline algorithm in comparison with the general Fortune algorithm is achieved due to the following fundamental solutions: 1. Algorithm constructs only such VD edges, which are on the outside of polygons. Concept of oriented sites allowed to avoid construction of VD edges located inside the polygons. 2. The list of events in sweepline algorithm has a special property: the majority of events are connected with “medium” polygon vertices, where one incident polygon side lies behind the sweepline and the other in front of it. The proposed algorithm processes such events in constant time and not in logarithmic time, as in the general Fortune algorithm. The proposed algorithm is fully implemented and tested on a large number of examples. The high reliability and efficiency of the algorithm is also confirmed by computational experiments with complex sets of several thousand polygons. It should be noted that, despite the considerable time that has passed since the publication of Fortune's algorithm in 1986, a full-scale implementation of this algorithm for an arbitrary set of segment sites has not been made. The proposed algorithm fills this gap for an important special case - a set of sites formed by polygons.

Keywords: voronoi diagram, sweepline, polygon sites, fortunes' algorithm, segment sites

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Authors: Ye Wang, Ickjai Lee

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Due to the widespread of mobile sensing, there is a strong need to handle trails of moving objects, trajectories. This paper proposes three visual analytic approaches for higher order information of trajectory data sets based on the higher order Voronoi diagram data structure. Proposed approaches reveal geometrical information, topological, and directional information. Experimental results demonstrate the applicability and usefulness of proposed three approaches.

Keywords: visual analytics, higher order information, trajectory datasets, spatio-temporal data

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Authors: Mert Turanli, Hakan Temeltas

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In this paper, we propose a new approach to coverage control problem by using adaptive coordination and power aware control laws. Nonholonomic mobile nodes position themselves suboptimally according to a time-varying density function using Centroidal Voronoi Tesellations. The Lyapunov stability analysis of the adaptive and decentralized approach is given. A linear consensus protocol is used to establish synchronization among the mobile nodes. Also, repulsive forces prevent nodes from collision. Simulation results show that by using power aware control laws, energy consumption of the nodes can be reduced.

Keywords: power aware, coverage control, adaptive, consensus, nonholonomic, coordination

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Authors: Shuhua Lai, Kairui Chen

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In this paper, we present a fast and efficient mesh coarsening algorithm for 3D triangular meshes. Theis approach can be applied to very complex 3D meshes of arbitrary topology and with millions of vertices. The algorithm is based on the clustering of the input mesh elements, which divides the faces of an input mesh into a given number of clusters for clustering purpose by approximating the Centroidal Voronoi Tessellation of the input mesh. Once a clustering is achieved, it provides us an efficient way to construct uniform tessellations, and therefore leads to good coarsening of polygonal meshes. With proliferation of 3D scanners, this coarsening algorithm is particularly useful for reverse engineering applications of 3D models, which in many cases are dense, non-uniform, irregular and arbitrary topology. Examples demonstrating effectiveness of the new algorithm are also included in the paper.

Keywords: coarsening, mesh clustering, shape approximation, mesh simplification

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Authors: Anahita Aris

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Geometry always plays a key role in natural structures, which can be a source of inspiration for architects and urban designers to create spaces. By understanding formative principles in nature, a variety of options can be provided that lead to freedom of formation. The main purpose of this paper is to analyze the geometrical order found in pomegranate to find formative principles explaining its complex structure. The point is how spherical arils of pomegranate pressed together inside the fruit and filled the space as they expand in the growing process, which made a self-organized system leads to the formation of each of the arils are unique in size, topology and shape. The main challenge of this paper would be using advanced architectural modeling techniques to discover these principles.

Keywords: advanced modeling techniques, architectural modeling, computational design, the geometry of natural formation, geometrical analysis, the natural order of pomegranate, voronoi diagrams

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Authors: V. Lukášová, P. Peukert, V. Votrubec

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Thermal conductivity in the x, y and z-directions was measured on a pultruded profile that was manufactured by the technology of pulling from glass fibers and a polyester matrix. The results of measurements of thermal conductivity showed considerable variability in different directions. The caused variability in thermal conductivity was expected due fraction variations. The cross-section of the pultruded profile was scanned. An image analysis illustrated an uneven distribution of the fibers and the matrix in the cross-section. The distribution of these inequalities was processed into a Voronoi diagram in the observed area of the pultruded profile cross-section. In order to verify whether the variation of the fiber volume fraction in the pultruded profile can affect its thermal conductivity, the numerical simulations in the ANSYS Fluent were performed. The simulation was based on the geometry reconstructed from image analysis. The aim is to quantify thermal conductivity numerically. Above all, images with different volume fractions were chosen. The results of the measured thermal conductivity were compared with the calculated thermal conductivity. The evaluated data proved a strong correlation between volume fraction and thermal conductivity of the pultruded profile. Based on presented results, a modification of production technology may be proposed.

Keywords: pultrusion profile, volume fraction, thermal conductivity, numerical simulation

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Authors: T. Scattolin, E. Cavarzerani, F. Visentin, F. Rizzolio

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Organopalladium compounds have recently attracted attention for their high stability even under physiological conditions and, above all, for their remarkable in vitro cytotoxicity towards cisplatin-resistant cell lines. Among the organopalladium derivatives, those bearing at least one N-heterocyclic carbene ligand (NHC) and the Pd(II)-η³-allyl fragment have exhibited IC₅₀ values in the micro and sub-micromolar range towards several cancer cell lines in vitro and in some cases selectivity towards cancerous vs. non-tumorigenic cells. Herein, a selection of allyl and indenyl palladates were synthesized using a solvent-free method consisting of grinding the corresponding palladium precursors with different saturated and unsaturated azolium salts. All compounds have been fully characterized by NMR, XRD and elemental analyses. The intramolecular H, Cl interaction has been elucidated and quantified using the Voronoi Deformation Density scheme. Most of the complexes showed excellent cytotoxicity towards ovarian cancer cell lines, with I₅₀ values comparable to or even lower than cisplatin. Interestingly, the potent anticancer activity was also confirmed in a high-serous ovarian cancer (HGSOC) patient-derived tumoroid, with a clear superiority of this class of compounds over classical platinum-based agents. Finally, preliminary enzyme inhibition studies of the synthesized palladate complexes against the model TrxR show that the compounds have high activity comparable to or even higher than auranofin and classical Au(I) NHC complexes. Based on such promising data, further in vitro and in vivo experiments and in-depth mechanistic studies are ongoing in our laboratories.

Keywords: anticancer activity, palladium complexes, organoids, indenyl and allyl ligands

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Jonas Hamann, Siavash Saki, Tobias Hagen

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Discretization of urban areas is a crucial aspect in many spatial analyses. The process of discretization of space into subspaces without overlaps and gaps is called tessellation. It helps understanding spatial space and provides a framework for analyzing geospatial data. Tessellation methods can be divided into two groups: regular tessellations and irregular tessellations. While regular tessellation methods, like squares-grids or hexagons-grids, are suitable for addressing pure geometry problems, they cannot take the unique characteristics of different subareas into account. However, irregular tessellation methods allow the border between the subareas to be defined more realistically based on urban features like a road network or Points of Interest (POI). Even though Python is one of the most used programming languages when it comes to spatial analysis, there is currently no library that combines different tessellation methods to enable users and researchers to compare different techniques. To close this gap, we are proposing TessPy, an open-source Python package, which combines all above-mentioned tessellation methods and makes them easily accessible to everyone. The core functions of TessPy represent the five different tessellation methods: squares, hexagons, adaptive squares, Voronoi polygons, and city blocks. By using regular methods, users can set the resolution of the tessellation which defines the finesse of the discretization and the desired number of tiles. Irregular tessellation methods allow users to define which spatial data to consider (e.g., amenity, building, office) and how fine the tessellation should be. The spatial data used is open-source and provided by OpenStreetMap. This data can be easily extracted and used for further analyses. Besides the methodology of the different techniques, the state-of-the-art, including examples and future work, will be discussed. All dependencies can be installed using conda or pip; however, the former is more recommended.

Keywords: geospatial data science, geospatial data analysis, tessellations, urban studies

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Authors: Fatna Benmessaoud, Mohammed Cheikh, Vencent Velay, Vanessa Vedal, Farhad Rezai-Aria, Christine Boher

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The global mechanical behavior of materials is strongly linked to their microstructure, especially their crystallographic texture and their grains morphology. These material aspects determine the mechanical fields character (heterogeneous or homogeneous), thus, they give to the global behavior a degree of anisotropy according the initial microstructure. For these reasons, the prediction of global behavior of materials in relationship with the microstructure must be performed with a multi-scale approach. Therefore, multi-scale modeling in the context of crystal plasticity is widely used. In this present contribution, a phenomenological elasto-viscoplastic model developed in the crystal plasticity context and finite element method are used to investigate the effects of crystallographic texture and grains sizes on global behavior of a polycrystalline equiaxed Ti-6Al-4V alloy. The constitutive equations of this model are written on local scale for each slip system within each grain while the strain and stress mechanical fields are investigated at the global scale via finite element scale transition. The beta phase of Ti-6Al-4V alloy modeled is negligible; its percent is less than 10%. Three families of slip systems of alpha phase are considered: basal and prismatic families with a burgers vector and pyramidal family with a burgers vector. The twinning mechanism of plastic strain is not observed in Ti-6Al-4V, therefore, it is not considered in the present modeling. Nine representative elementary volumes (REV) are generated with Voronoi tessellations. For each individual equiaxed grain, the own crystallographic orientation vis-à-vis the loading is taken into account. The meshing strategy is optimized in a way to eliminate the meshing effects and at the same time to allow calculating the individual grain size. The stress and strain fields are determined in each Gauss point of the mesh element. A post-treatment is used to calculate the local behavior (in each grain) and then by appropriate homogenization, the macroscopic behavior is calculated. The developed model is validated by comparing the numerical simulation results with an experimental data reported in the literature. It is observed that the present model is able to predict the global mechanical behavior of Ti-6Al-4V alloy and investigate the microstructural parameters' effects. According to the simulations performed on the generated volumes (REV), the macroscopic mechanical behavior of Ti-6Al-4V is strongly linked to the active slip systems family (prismatic, basal or pyramidal). The crystallographic texture determines which family of slip systems can be activated; therefore it gives to the plastic strain a heterogeneous character thus an anisotropic macroscopic mechanical behavior. The average grains size influences also the Ti-6Al-4V mechanical proprieties, especially the yield stress; by decreasing of the average grains size, the yield strength increases according to Hall-Petch relationship. The grains sizes' distribution gives to the strain fields considerable heterogeneity. By increasing grain sizes, the scattering in the localization of plastic strain is observed, thus, in certain areas the stress concentrations are stronger than other regions.

Keywords: microstructural parameters, multi-scale modeling, crystal plasticity, Ti-6Al-4V alloy

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Authors: Ece A. Irmak, Amdulla O. Mekhrabov, M. Vedat Akdeniz

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There is a growing interest in the modeling and simulation of magnetic nanoalloys by various computational methods. Magnetic crystalline/amorphous nanoparticles (NP) are interesting materials from both the applied and fundamental points of view, as their properties differ from those of bulk materials and are essential for advanced applications such as high-performance permanent magnets, high-density magnetic recording media, drug carriers, sensors in biomedical technology, etc. As an important magnetic material, Fe-Ni based nanoalloys have promising applications in the chemical industry (catalysis, battery), aerospace and stealth industry (radar absorbing material, jet engine alloys), magnetic biomedical applications (drug delivery, magnetic resonance imaging, biosensor) and computer hardware industry (data storage). The physical and chemical properties of the nanoalloys depend not only on the particle or crystallite size but also on composition and atomic ordering. Therefore, computer modeling is an essential tool to predict structural, electronic, magnetic and optical behavior at atomistic levels and consequently reduce the time for designing and development of new materials with novel/enhanced properties. Although first-principles quantum mechanical methods provide the most accurate results, they require huge computational effort to solve the Schrodinger equation for only a few tens of atoms. On the other hand, molecular dynamics method with appropriate empirical or semi-empirical inter-atomic potentials can give accurate results for the static and dynamic properties of larger systems in a short span of time. In this study, structural evolutions, magnetic and electronic properties of Fe-Ni based nanoalloys have been studied by using molecular dynamics (MD) method in Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and Density Functional Theory (DFT) in the Vienna Ab initio Simulation Package (VASP). The effects of particle size (in 2-10 nm particle size range) and temperature (300-1500 K) on stability and structural evolutions of amorphous and crystalline Fe-Ni bulk/nanoalloys have been investigated by combining molecular dynamic (MD) simulation method with Embedded Atom Model (EAM). EAM is applicable for the Fe-Ni based bimetallic systems because it considers both the pairwise interatomic interaction potentials and electron densities. Structural evolution of Fe-Ni bulk and nanoparticles (NPs) have been studied by calculation of radial distribution functions (RDF), interatomic distances, coordination number, core-to-surface concentration profiles as well as Voronoi analysis and surface energy dependences on temperature and particle size. Moreover, spin-polarized DFT calculations were performed by using a plane-wave basis set with generalized gradient approximation (GGA) exchange and correlation effects in the VASP-MedeA package to predict magnetic and electronic properties of the Fe-Ni based alloys in bulk and nanostructured phases. The result of theoretical modeling and simulations for the structural evolutions, magnetic and electronic properties of Fe-Ni based nanostructured alloys were compared with experimental and other theoretical results published in the literature.

Keywords: density functional theory, embedded atom model, Fe-Ni systems, molecular dynamics, nanoalloys

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