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采用基于密度泛函理论的CASTEP程序包,计算了不同压力下AlLi、Al_2Y、Al_2La相的结构、弹性与电子性能。结果表明,0GPa压力下3相的晶格参数与试验值以及其他理论值符合较好;在0~50GPa压力下,Al_2Y,Al_2La相的体模量B、剪切模量G、杨氏模量E、B/G以及泊松比υ随着压力的增大而增大,因此材料的硬度增大,韧性和塑性增强;而AlLi在45GPa压力下体积模量B和杨氏模量E有所下降。态密度计算结果表明,在0~50GPa压力下,AlLi,Al_2La,Al_2Y随压力增加,结构依然稳定,没有发生相转变。
The structure, elasticity and electronic properties of AlLi, Al_2Y and Al_2La phases under different pressures were calculated using CASTEP package based on density functional theory. The results show that the lattice parameters of 3 phases at 0GPa pressure are in good agreement with the experimental values and other theoretical values. Under 0-50GPa pressure, the bulk modulus B, shear modulus G, Young’s modulus E, B / G and Poisson’s ratio increase with the increase of pressure, so the hardness of the material increases, the toughness and plasticity increase; and AlLi at 45GPa pressure modulus B and Young’s modulus E decline. The results of state density show that the AlLi, Al_2La and Al_2Y increase with pressure at 0 ~ 50GPa pressure, the structure is still stable and no phase transition occurs.