"Materials" - Special Issue "First-Principle and Atomistic Modelling in Materials Science"

Dear Colleagues,

Theoretical calculations and computer simulations are very important methods to improve our understanding of atomic-level processes in materials and to extend our knowledge on their static, dynamic, kinetic, and thermodynamic properties. Furthermore, the response of the material to external pertubations, in particular mechanical or thermal load and irradiation, can be studied using such computational techniques. This Special Issue of Materials shall include articles dealing with applications of first-principle density functional theory (DFT) and atomistic modelling based on interatomic potentials (AM). Both techniques are widely used to investigate ground state properties, finite-temperature effects, and dynamic processes. Based on the fundamental data delivered by DFT or AM, Monte Carlo simulations are employed to study the thermodynamics and kinetics of the respective materials. The present issue shall also include publications in which such a combination of the different computational methods is presented and be focused on solid inorganic materials with a crystalline or amorphous structure. Short communications on recent results, original research articles, as well as reviews may be submitted. This issue provides the opportunity for a detailed explanation of new computational techniques and for the publication of results obtained by the application of known theoretical methods to nonconventional classes of materials.

Dr. Matthias Posselt
Guest Editor

Contributions were submitted continuously from 2019 to 2021 and published after peer review.
Final Status (March 2021): 10 Articles, 1 Letter, 1 Editorial
https://www.mdpi.com/journal/materials/special_issues/Princ_Model