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Just as materials science spans all length scales, from electrons to components, so do its computational sub-disciplines. While many methods and variations have been and continue to be developed, seven main simulation techniques, or motifs, have emerged.
Computational Materials Science is a monthly peer-reviewed scientific journal published by Elsevier. It was established in October 1992. The editor-in-chief is Susan Sinnott. The journal covers computational modeling and practical research for advanced materials and their applications. [1]
A fundamental requirement to meet the ambitious ICME objective of designing materials for specific products resp. components is an integrative and interdisciplinary computational description of the history of the component starting from the sound initial condition of a homogeneous, isotropic and stress free melt resp. gas phase and continuing via subsequent processing steps and eventually ...
Modelling and Simulation in Materials Science and Engineering is a peer-reviewed scientific journal published by the IOP Publishing eight times per year. The journal covers computational materials science including properties, structure, and behavior of all classes of materials at scales from the atomic to the macroscopic. This includes ...
Computational science and engineering (CSE) is a relatively new [quantify] discipline that deals with the development and application of computational models and simulations, often coupled with high-performance computing, to solve complex physical problems arising in engineering analysis and design (computational engineering) as well as natural ...
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
Materials informatics is a field of study that applies the principles of informatics and data science to materials science and engineering to improve the understanding, use, selection, development, and discovery of materials. The term "materials informatics" is frequently used interchangeably with "data science", "machine learning", and ...
Computational Materials Science; Computer Physics Communications; International Journal of Modern Physics C (computational physics, physical computations) Journal of Computational Physics; Physical Review E, section E13; Communications in Computational Physics