Journal•ISSN: 0965-0393
Modelling and Simulation in Materials Science and Engineering
IOP Publishing
About: Modelling and Simulation in Materials Science and Engineering is an academic journal published by IOP Publishing. The journal publishes majorly in the area(s): Dislocation & Grain boundary. It has an ISSN identifier of 0965-0393. Over the lifetime, 2716 publications have been published receiving 82562 citations.
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TL;DR: The Open Visualization Tool (OVITO) as discussed by the authors is a 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations, which is written in object-oriented C++, controllable via Python scripts and easily extendable through a plug-in interface.
Abstract: The Open Visualization Tool (OVITO) is a new 3D visualization software designed for post-processing atomistic data obtained from molecular dynamics or Monte Carlo simulations. Unique analysis, editing and animations functions are integrated into its easy-to-use graphical user interface. The software is written in object-oriented C++, controllable via Python scripts and easily extendable through a plug-in interface. It is distributed as open-source software and can be downloaded from the website http://ovito.sourceforge.net/.
8,956 citations
TL;DR: In this paper, a discrete Burgers circuit integral over the elastic displacement field is used to identify partial and interfacial dislocations in atomistic models of crystals with defects, which is not limited to specific lattices or dislocation types.
Abstract: We present a computational method for identifying partial and interfacial dislocations in atomistic models of crystals with defects. Our automated algorithm is based on a discrete Burgers circuit integral over the elastic displacement field and is not limited to specific lattices or dislocation types. Dislocations in grain boundaries and other interfaces are identified by mapping atomic bonds from the dislocated interface to an ideal template configuration of the coherent interface to reveal incompatible displacements induced by dislocations and to determine their Burgers vectors. In addition, the algorithm generates a continuous line representation of each dislocation segment in the crystal and also identifies dislocation junctions.
1,391 citations
TL;DR: AtomEye is free atomistic visualization software for all major UNIX platforms, based on a newly developed graphics core library of higher quality than the X-window standard, with area-weighted anti-aliasing.
Abstract: AtomEye is free atomistic visualization software for all major UNIX platforms It is based on a newly developed graphics core library of higher quality than the X-window standard, with area-weighted anti-aliasing An order-N neighbourlist algorithm is used to compute the bond connectivity The functionalities of AtomEye include: parallel and perspective projections with full three-dimensional navigation; customizable bond and coordination number calculation; colour-encoding of arbitrary user-defined quantities; local atomic strain invariant; coloured atom tiling and tracing; up to 16 cutting planes; periodic boundary condition translations; high-quality JPEG, PNG and EPS screenshots; and animation scripting The program is efficient compared to OpenGL hardware acceleration by employing special algorithms to treat spheres (atoms) and cylinders (bonds), in which they are rendered as primitive objects rather than as composites of polygons AtomEye can handle more than one million atoms on a PC with 1 GB memory It is a robust, low-cost tool for surveying nanostructures and following their evolutions
1,139 citations
TL;DR: In this article, the authors reviewed the application of the phase-field method in different fields of materials science, including elastic interactions and fluid flow in multi-grain multi-phase structures in multicomponent materials.
Abstract: The phase-field method is reviewed against its historical and theoretical background. Starting from Van der Waals considerations on the structure of interfaces in materials the concept of the phase-field method is developed along historical lines. Basic relations are summarized in a comprehensive way. Special emphasis is given to the multi-phase-field method with extension to elastic interactions and fluid flow which allows one to treat multi-grain multi-phase structures in multicomponent materials. Examples are collected demonstrating the applicability of the different variants of the phase-field method in different fields of materials science.
1,004 citations
TL;DR: In this article, the authors discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids and introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.
Abstract: We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as common neighbor analysis (CNA), centrosymmetry analysis, bond angle analysis, bond order analysis and Voronoi analysis. In addition we propose a simple extension to the CNA method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the neighbor distance analysis, which is designed to identify atomic structure units in grain boundaries.
985 citations