Zhang Yu, Wang Bo, Wei Shicheng, Wang Yujiang, Li Linwei
National Key Laboratory for Remanufacturing, Army Academy of Armored Forces, Beijing 100072, PR China.
Heliyon. 2022 Oct 26;8(10):e11224. doi: 10.1016/j.heliyon.2022.e11224. eCollection 2022 Oct.
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.
多组分合金的第一性原理计算已得到详细研究。在此，采用虚拟晶体近似（VCA）方法对Mg-5Zn-0.5Al-xSn合金进行了第一性原理计算。通过计算Mg-5Zn-0.5Al-xSn掺杂模型的晶格常数和弹性常数，发现力学性能和显微硬度与Sn含量有关。随着Sn含量的增加，在Sn = 2 wt.%时达到了最佳延展性和最小显微硬度。为验证计算结果，制备了Mg-5Zn-0.5Al-xSn合金并进行了显微硬度和拉伸试验。实验表明，实验获得的力学性能趋势与VCA计算结果一致。这些发现表明，VCA方法在高性能镁合金的快速筛选行业中具有指导意义。
