Estimation of mechanical properties of Mg-5Zn-0.5Al-xSn alloy based on virtual crystal approximation

Yu Zhang; Bo Wang; Shicheng Wei; Yujiang Wang; Linwei Li

doi:10.1016/j.heliyon.2022.e11224

Estimation of mechanical properties of Mg-5Zn-0.5Al-xSn alloy based on virtual crystal approximation

Heliyon. 2022 Oct 26;8(10):e11224. doi: 10.1016/j.heliyon.2022.e11224. eCollection 2022 Oct.

Authors

Yu Zhang¹, Bo Wang¹, Shicheng Wei¹, Yujiang Wang¹, Linwei Li¹

Affiliation

¹ National Key Laboratory for Remanufacturing, Army Academy of Armored Forces, Beijing 100072, PR China.

Abstract

First-principles calculations of multi-component alloys have been studied in detail. Herein, the first-principles calculations of Mg-5Zn-0.5Al-xSn alloys were performed by using the virtual crystal approximation (VCA) method. By calculating the lattice constants and elastic constants of the Mg-5Zn-0.5Al-xSn doping models, it was found that the mechanical properties and micro-hardness were related with the content of Sn. With the increase of Sn content, and the best ductility and the smallest micro-hardness were achieved at Sn = 2 wt.%. To verify the calculation results, the Mg-5Zn-0.5Al-xSn alloys were prepared and micro-hardness and tensile tests were conducted. The experiments demonstrate that the trends in mechanical properties obtained from the experiments are in agreement with the VCA computational results. These findings indicate that the VCA method has guiding significance in industries for rapid screening of high-performance Mg alloys.

Keywords: First-principles calculations; Mechanical properties; Multi-component Mg alloys; Virtual crystal approximation.