Open Access

REVIEW

First Principles Calculations for Corrosion in Mg-Li-Al Alloys with Focus on Corrosion Resistance: A Comprehensive Review

by Muhammad Abdullah Khan¹, Muhammad Usman², Yuhong Zhao^1,3,4,*

1 School of Materials Science and Engineering, Collaborative Innovation Center of Ministry of Education and Shanxi Province for High-Performance Al/Mg Alloy Materials, North University of China, Taiyuan, 030051, China
2 Electronics Department, North University of China, Taiyuan, 030000, China
3 Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing, 100083, China
4 Institute of Materials Intelligent Technology, Liaoning Academy of Materials, Shenyang, 110004, China

* Corresponding Author: Yuhong Zhao. Email:

(This article belongs to the Special Issue: Optimization Design for Material Microstructures)

Computers, Materials & Continua 2024, 81(2), 1905-1952. https://doi.org/10.32604/cmc.2024.054691

Received 05 June 2024; Accepted 30 September 2024; Issue published 18 November 2024

Abstract

This comprehensive review examines the structural, mechanical, electronic, and thermodynamic properties of Mg-Li-Al alloys, focusing on their corrosion resistance and mechanical performance enhancement. Utilizing first-principles calculations based on Density Functional Theory (DFT) and the quasi-harmonic approximation (QHA), the combined properties of the Mg-Li-Al phase are explored, revealing superior incompressibility, shear resistance, and stiffness compared to individual elements. The review highlights the brittleness of the alloy, supported by B/G ratios, Cauchy pressures, and Poisson’s ratios. Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics, while Mulliken population analysis emphasizes significant electron transfer within the alloy. This paper also studied thermodynamic properties, including Debye temperature, heat capacity, enthalpy, free energy, and entropy, which are precisely examined, highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential. Phonon density of states (PHDOS) confirms dynamic stability, while anisotropic sound velocities reveal elastic anisotropies. This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance. Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network, which holds promise for advancing both the applications and performance of these alloys. This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods.

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