无序β-Ti1-xNbx合金自由能及弹性性质的第一性原理计算:特殊准无序结构和相干势近似的比较
张海军1,2, 邱实3, 孙志梅3, 胡青苗1(), 杨锐1
First-Principles Study on Free Energy and Elastic Properties of Disordered β-Ti1-xNbx Alloy: Comparison Between SQS and CPA
ZHANG Haijun1,2, QIU Shi3, SUN Zhimei3, HU Qingmiao1(), YANG Rui1

图1. β-Ti1-xNbx合金的晶格常数随Nb含量的变化

Fig.1. Lattice constants of β-Ti1-xNbx alloys plotted as functions of composition (For comparison, experimental measurements[44~46] are plotted by black squares; SQS—special quasirandom structure, CPA—coherent potential approximation; x—atomic fraction of Nb)