COMPUTATIONAL MATERIALS SCIENCE (ISSN: 0927-0256)

Description

The goal of Computational Materials Science is to report on results that provide new insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. All aspects of modern materials modeling are of interest, including quantum chemical methods, density functional theory (DFT), semi-empirical and classical approaches, statistical mechanics, atomic-scale simulations, mesoscale modeling, and phase-field techniques.
The journal no longer considers papers that focus on topics that overlap with mechanics of materials. In addition, in the case of papers reporting on DFT calculations of materials, we welcome papers reporting DFT calculations of the properties of new and novel compounds, high throughput DFT computations, DFT calculations combined with experiment or other computational methods, ab-initio computations of the temperature or composition dependence of materials properties, and advances in DFT techniques. However, we no longer consider papers whose sole purpose is the computation of ground state properties, including elastic constants, density of states, and so forth, of a limited number of compounds. Reports of advances in technical methodologies, and the application of computational materials science to guide, interpret, inspire, or otherwise enhance related experimental materials research are of significant interest. Contributions on all types of materials systems will be considered in the form of articles and perspectives. Significant results of special importance that warrant rapid publication may be submitted in the form of letters, which will be featured in a separate section of the journal. Invited and contributed reviews of focused topics will also be featured.