第一性原理研究钛合金中的沉淀强化

程坤, 陈树明, 曹烁, 刘建荣, 马英杰, 范群波, 程兴旺, 杨锐, 胡青苗

Precipitation Strengthening in Titanium Alloys from First Principles Investigation

CHENG Kun, CHEN Shuming, CAO Shuo, LIU Jianrong, MA Yingjie, FAN Qunbo, CHENG Xingwang, YANG Rui, HU Qingmiao

表2 纯Ti中α和β相的弹性常数与实验值和其他理论值的比较^{[20~22,28~30]} (GPa)

Table 2 Elastic constants of the α and β phases of pure Ti in comparison with available values from experimental measurements and other theoretical calculations^{[20-22,28-30]}

Phase	Method	$C_{11}$	$C_{12}$	$C_{13}$	$C_{33}$	$C_{44}$	$C_{66}$
α	EMTO	201.6	44.2	54.4	222.6	49.3	78.7
	VASP^[20]	204.0	59.1	77.0	192.9	45.9	72.5
	VASP^[21]	176.6	84.5	77.0	190.2	41.5	46.1
	VASP^[22]	171.6	86.6	72.6	190.6	41.1	42.5
	Exp.^[28]	176.1	86.9	68.3	190.5	50.8	44.6
	Exp.^[29]	162.4	92.0	68.5	180.7	46.6	35.2
	Exp.^[30]	155.0	91.0	79.0	173.0	65.0	32.0
β	EMTO	102.2	103.6	-	-	65.9	-
	VASP^[20]	76.6	121.9	-	-	30.0	-
	VASP^[22]	87.8	112.2	-	-	39.8	-