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Scope
This section covers theoretical contributions to the broad fields of materials science and engineering, ranging over the scales from atomistic to materials simulations. We aim to include computational investigations on the stability, structure, mechanical and electronic properties of materials, as well as dynamical processes involving interfaces, surface reactivity and self-assembly. We welcome contributions on functional materials that exploit functional groups, external stimuli such as fields or strain, optoelectronic properties, and structure-imposed properties such as diffusion, defect engineering and crack propagating.Computational Materials Science calls for hierarchical and multi-scale methods since the field covers large ranges of both length and time. These approaches involve modelling, simulation and first-principle calculations on all materials classes. Special emphasis is given to the improvement, benchmarking and the state-of-the-art implementation of methods on bridging orders of magnitude by the development and validation of transferable parameters or by the definition of interfaces between methodologies.
An ultimate goal of this section is to promote shifting the character of Computational Materials Science being a descriptive to a predictive discipline. This change is possible by the recent advances of computational methodology and computer technology.
Additional efforts are needed to interlink the different computational approaches that are available to the materials science community. Computational Materials Science will foster collaborative method developments, the definition of interfaces between methods and codes, and the definition of standards in scientific software.
Indexed in: Google Scholar, DOAJ, CrossRef, Chemical Abstracts Service (CAS), Emerging Sources Citation Index, CLOCKSS
PMCID: NA
Computational Materials Science welcomes submissions of the following article types: Correction, Editorial, Mini Review, Original Research, Perspective and Review.
All manuscripts must be submitted directly to the section Computational Materials Science, where they are peer-reviewed by the Associate and Review Editors of the specialty section.
Articles published in the section Computational Materials Science will benefit from the Frontiers impact and tiering system after online publication. Authors of published original research with the highest impact, as judged democratically by the readers, will be invited by the Chief Editor to write a Frontiers Focused Review - a tier-climbing article. This is referred to as "democratic tiering". The author selection is based on article impact analytics of original research published in all Frontiers specialty journals and sections. Focused Reviews are centered on the original discovery, place it into a broader context, and aim to address the wider community across all of Materials.
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