W1 - x Ir x 固溶合金几何结构、电子结构、力学和热力学性能的第一性原理计算

皇甫顥, 王子龙, 刘永利, 孟凡顺, 宋久鹏, 祁阳

A First Principles Investigation of W1 - x Ir x Alloys: Structural, Electronic, Mechanical, and Thermal Properties

HUANGFU Hao, WANG Zilong, LIU Yongli, MENG Fanshun, SONG Jiupeng, QI Yang

Table 1 Comparisons between the calculated lattice constant (a), elastic moduli (bulk modulus(B), shear modulus (G) and Young's modulus(E)), Pugh value (G / B) and Cauchy pressure (Cp) of W and Ir according to Equations (6)-(8) and those from the literatures [33-48]

Element Source a / nm B / GPa G / GPa E / GPa G / B Cp / GPa W Present 0.3171 305 158 404 0.52 41.71 Exp. 0.3165[33], 0.3166[34] 314[35], 315[36] 163[35], 164[36] 418[35], 419[36] 0.52[35], 0.52[36] 41.82[35], 41.79[36] Calc. 0.3171[37] 323[37], 310[38], 176[37], 145[38], 447[37], 377[38], 0.55[37], 0.47[38], 29[37], 66.70[38], 304[39], 301[40] 147[39], 148[40] 379[39], 382[40] 0.49[40], 0.48[41] 52.7[40], 59[41] Ir Present 0.3877 342 226 555 0.66 -39.07 Exp. 0.3839[42] 363[43], 353[44] 221[43], 217[44] 550[43], 540[44] 0.61[43], 0.61[44] -13[43], -14[44] Calc. 0.3871[45] 351[45], 364[46], 232[45], 223[46], 570[45], 555[46], 0.66[45], 0.61[46], -43[45], -15[46], 405[47], 347[48] 288[47], 222[48] 698[47], 549[48] 0.71[47], 0.64[48] -88[47], -29[48]