Molecular Dynamics Study of Metal Alloys

Dear Colleagues,

The optimization of metal alloy compositions is a practical route to achieve the target strength and stiffness of materials for engineering applications. Molecular dynamics (MD) simulations with an appropriate choice of interatomic potential can provide unprecedented details of the behavior of materials, elucidate the dynamics of defects, and fracture mechanisms. The recent advances in the development of interatomic potentials and high-performance computing facilities enabled in silico discovery of new alloy compositions with extraordinary mechanical properties and unraveling the structure-property relationships to guide their experimental synthesis. In particular, the design of the emerging class of materials such as shape memory alloys (SMA) and high-entropy alloys (HEA) can heavily benefit from the a priori prediction of the strength and related properties from the MD simulations.

The Special Issue is focused on “Molecular Dynamics Study of Metal Alloys”, with the aim to collect original research articles and scientific reviews highlighting cutting-edge and innovative scientific advancements and future directions in this field. Specifically, we solicit research articles that are significantly advancing the state-of-the-art of atomic-scale computational methods to provide insights into the materials' behavior and fracture mechanisms in relation to the alloying compositions.

Prof. Dr. Md Mahbubul Islam
Prof. Dr. Aniruddh Vashisth
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 submissions that pass pre-check are 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 250 words) can be sent to the Editorial Office for assessment.

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. Metals 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 2600 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.