【作者】 高岩； 毛萍莉； 刘正； 王峰；

【Author】 GAO Yan;MAO Ping-li;LIU Zheng;WANG Feng;School of Materials Science and Engineering, Shenyang University of Technology;Experimental Teaching Center, Shenyang Normal University;

【机构】 沈阳工业大学材料科学与工程学院； 沈阳师范大学实验教学中心；

【摘要】 利用基于密度泛函理论（DFT）的第一性原理计算方法,研究了在0-80GPa压力下,对结构为面心立方的金属化合物Mg₃La的力学性能的影响。结果表明,在0GPa下优化的晶格常数与其他计算结果相吻合。计算并分析了Mg₃La的弹性常数,结果表明Mg₃La在高压环境下仍保持机械稳定。基于弹性常数的计算结果,分析了Mg₃La的体积模量（B）,剪切模量（G）,杨氏模量（E）和泊松比（ν）。结果表明,压力的增加可以促进Mg₃La的力学性能增强。此外,Mg₃La化合物在高压环境下表现出良好的延性和可塑性。更多还原

【Abstract】 Based on density functional theory（DFT）, the first-principles calculation was carried out in a high-pressure environment of 0-80 GPa, and the mechanical properties of the face-centered cubic metal compound Mg₃La were studied. The results show that the lattice optimized lattice constant at 0 GPa is consistent with other calculation results. The elastic constant of Mg₃La was calculated and analyzed. The results show that Mg₃La remains mechanically stable under high pressure. Based on the calculation results of the elastic constant, the bulk modulus（B）, shear modulus（G）, Young’s modulus（E） and Poisson’s ratio（ν） of Mg₃La were analyzed. The results show that the increase of pressure can promote the mechanical properties of Mg₃La. In addition, the Mg₃La compound exhibits good ductility and plasticity under high pressure conditions.更多还原