Special Issue "Atomistic Simulations for Exploring the Mechanics of Crystalline Materials"

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: 31 January 2021.

Special Issue Editors

Dr. Arun Prakash
Guest Editor
Micromechanical Materials Modelling (MiMM), Institute for Mechanics and Fluid Dynamics, TU Bergakademie Freiberg (TUBAF), Germany
Interests: Modeling and Simulations, Multiscale Materials Modeling, Atomistic Simulations, Finite Element Modeling, Crystal Plasticity, Software Development, Bridging Length Scales
Dr. Julien Guénolé
Guest Editor
CNRS, Université de Lorraine, Arts et Métiers ParisTech, LEM3, Metz, France
Interests: Atomistic and Cross-Scale Simulations, Plasticity at Interfaces, Nano-Mechanics, Ionic Irradiation, Bridging Length Scales

Special Issue Information

Dear Colleagues,

Atomistic simulations have now established themselves as a cornerstone in the field of computational materials science. Traditionally such simulation techniques referred to molecular statics/dynamics (MS/MD) and Monte-Carlo type; in contemporary usage, the term “atomistic simulations” encompasses all simulation methods at the atomic level, including density functional theory (DFT), nudged elastic band (NEB), diffusive molecular dynamics (DMD), etc. The atomic resolution offered by such simulations has led to unprecedented insights into the mechanical behavior of crystalline materials; whilst quantitative studies have provided information on, e.g., obstacle/interface strengths, qualitative studies have been used to shed light on mechanisms at work. Such simulations are hence seen as an invaluable tool in probing the microstructure of a material and in understanding microstructure–process–property relationships.

With the advent of high-performance computing, large scale (106-109 atoms) and ultra large scale (>~109 atoms) are now becoming commonplace in scientific studies. The large amount of data available from such simulations has allowed researchers to leverage data science and machine learning algorithms and techniques and obtain statistically relevant information for higher scale models. The field of atomistic simulations is seen as a complementary and/or a viable alternative to traditional experimental microscopy techniques, resulting in the coining of a new term “in situ computational microscopy”.

We invite researchers to contribute to this Special Issue on “Atomistic Simulations for Exploring the Mechanics of Crystalline Materials”, which is a unique interdisciplinary forum covering multiple aspects of atomistic studies of mechanical behavior of crystals, ranging from structure generation, classical simulation studies, through linking atomistic studies to higher length scales, to visualization, and analysis of atomistic data.

The potential topics include, but are not limited to the following:

  • Generation of optimal and realistic microstructures
  • Atomic-scale elasticity and plasticity
  • Defect–defect interactions, e.g., dislocation/interface interactions, solute/defect interactions
  • Illumination of mechanisms, particularly under the imposition of non-conventional boundary conditions
  • Linking atomistic simulations with experiments
  • Linking atomistic data with higher length scales
  • Statistical analysis via atomistic datasets
  • Visualization and analysis of large and ultra-large atomistic datasets
  • Algorithms for structural and defect analysis

Dr. Arun Prakash
Dr. Julien Guénolé
Guest Editors

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. Crystals is an international peer-reviewed open access monthly 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 1600 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.


  • Computational microscopy
  • Molecular dynamics/statics
  • Monte Carlo simulations
  • DFT
  • Experimentally informed simulations
  • Realistic synthetic microstructures
  • Multiscale Analysis

Published Papers

This special issue is now open for submission.
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