立方晶体弹性常数和EAM/FS势函数的关系

段灵杰,刘永长

Relationships Between Elastic Constants and EAM/FS Potential Functions for Cubic Crystals

Lingjie DUAN,Yongchang LIU

表1 5种典型bcc结构晶体的实验数据(弹性常数的量纲为10¹¹ Pa)^[8]

Table 1 Experimental data for the five typical bcc structure crystals (elastic constants with dimension 10¹¹ Pa)^[8]

Crystal	a / nm	u_tot / eV	B	C₄₄	C_p
V	0.30399	-5.31	1.551	0.426	0.546
Mo	0.31472	-6.82	2.626	1.089	1.516
Nb	0.33008	-7.57	1.710	0.281	0.567
Ta	0.33058	-8.10	1.961	0.824	0.524
W	0.31652	-8.90	3.104	1.606	1.590