Molecular Dynamics Study of Metal Alloys
A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".
Deadline for manuscript submissions: closed (30 December 2021) | Viewed by 4108
Special Issue Editors
Interests: ReaxFF; eReaxFF; Rechargeable batteries; Interfacial chemistries; Electrocatalysis; 2D materials; Nanomaterials; High energy materials
Special Issue Information
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
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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.
Keywords
- Molecular dynamics
- Interatomic potentials
- High entropy alloy
- Shape memory alloy
- Defects
- Dislocations
- Material properties
- Fracture mechanisms
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