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2 5种典型bcc结构晶体的势参数的拟合值

Table 2 Fitted values of potential parameters for the five typical bcc structure crystals

Crystal c d A c0 c1 c2 ER V 3.1628 3.8799 1.7110 18.83 -16.25 3.972 5.125×10-11 Mo 3.2317 4.3625 1.3678 262.85 -200.70 38.880 9.408×10-10 Nb 3.3927 4.0949 2.5909 26.30 -22.68 5.405 1.103×10-10 Ta 3.4863 4.2968 2.0498 25.13 -17.98 3.584 9.312×10-12 W 3.2601 4.4763 1.5395 275.77 -207.67 39.655 2.896×10-3