Quantum-inspired evolutionary optimization of SLMoS2 two-phase structures

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Quantum-inspired evolutionary optimization of SLMoS2 two-phase structures

Wacław Kuś1, Adam Mrozek2

1Silesian University of Technology, Gliwice, Poland.

2AGH University of Science and Technology, Krakow, Poland.

DOI:

https://doi.org/10.7494/cmms.2022.2.0777

Abstract:

The paper focuses on applying a Quantum Inspired Evolutionary Algorithm to achieve the optimization of 2D material containing two phases, 2H and 1T, of Molybdenum Disulphide (MoS2). The goal of the optimization is to obtain a nanostructure with tailored mechanical properties. The design variables describe the shape of inclusion made from phase 1T in the 2H unit cell. The modification of the size of the inclusions leads to changes in the mechanical properties. The problem is solved with the use of computed mechanical properties on the basis of the Molecular Statics approach with ReaxFF potentials.

Cite as:

Kuś, W., & Mrozek, A. (2022). Quantum-inspired evolutionary optimization of SLMoS2 two-phase structures. Computer Methods in Materials Science, 22(2), 67-78. https://doi.org/10.7494/cmms.2022.2.0777

Article (PDF):

Keywords:

Quantum-inspired evolutionary algorithm, Optimization, Nanostructure, Two-phase SLMoS2, Molecular dynamics, Molecular statics, Atomic potential, ReaxFF, Material properties

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