Special Issue "First-Principle and Atomistic Modelling in Materials Science"
Deadline for manuscript submissions: closed (31 December 2020).
Interests: thermodynamics and kinetics of defects; irradiation-induced defect formation; formation and properties of nanoclusters embedded in solids; self-diffusion in amorphous Si and Ge layers and their solid-phase recrystallization
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 PosseltGuest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- density functional theory
- atomistic modelling using interatomic potential
- Monte Carlo simulations
- static, dynamic, kinetic, and thermodynamic properties
- material response to external pertubations