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 4101

Special Issue Editors


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Guest Editor
Department of Mechanical Engineering, Wayne State University, Detroit, MI 48202, USA
Interests: ReaxFF; eReaxFF; Rechargeable batteries; Interfacial chemistries; Electrocatalysis; 2D materials; Nanomaterials; High energy materials

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Guest Editor
Department of Mechanical Engineering, University of Washington, Seattle, WA 98195, USA
Interests: Composites; Polymers; Experimental Mechanics; Mechanics of Materials; Molecular dynamics

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

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Keywords

  • Molecular dynamics
  • Interatomic potentials
  • High entropy alloy
  • Shape memory alloy
  • Defects
  • Dislocations
  • Material properties
  • Fracture mechanisms

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Published Papers (1 paper)

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Research

14 pages, 8485 KiB  
Article
Structural Change of TiAl Alloy under Uniaxial Tension and Compression in the <001> Direction: A Molecular Dynamics Study
by Rizal Arifin, Fahmi Astuti, Malik Anjelh Baqiya, Yoyok Winardi, Yoga Arob Wicaksono, Darminto and Ali Selamat
Metals 2021, 11(11), 1760; https://doi.org/10.3390/met11111760 - 2 Nov 2021
Cited by 7 | Viewed by 2566
Abstract
TiAl alloys can be used in aircraft and high-performance vehicle engines owing to their structural stability at high temperatures and their light weight. Although many studies have focused on developing this alloy material, there is still a lack of information about the changes [...] Read more.
TiAl alloys can be used in aircraft and high-performance vehicle engines owing to their structural stability at high temperatures and their light weight. Although many studies have focused on developing this alloy material, there is still a lack of information about the changes in the structure of TiAl alloys under tensile and compressive loading. Therefore, we performed molecular dynamics simulations of the tensile and compressive loading of TiAl alloys in the <001> direction at temperatures of 10 and 300 K. From our simulation results, we found that the tensile and compressive strengths of TiAl alloys are significantly affected by temperature. It was found that TiAl alloys can withstand greater compression loading than tensile loading. This is due to the change in the crystal structure of TiAl alloys after being deformed to a strain of 0.4 by compressive loading, according to the analysis of structural changes under loading conditions. From the radial distribution analysis results, there was a change in the orientation of the face-centered cubic-like structure as it reached the maximum compressive stress compared to the initial structure. Full article
(This article belongs to the Special Issue Molecular Dynamics Study of Metal Alloys)
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