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
), 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
), YANG Rui1
图7. β-Ti1-xNbx合金的局域晶格畸变(Δd)和畸变能(ΔE)随Nb含量的变化
Fig.7. Local lattice distortion (Δd) and distortion energy (ΔE) of β-Ti1-xNbxalloys as functions of composition (Results are obtained from relaxed and unrelax SQS calculations)
