第一性原理研究反位缺陷对TiAl基合金力学行为的影响

吉宗威,卢松,于慧,胡青苗,Vitos Levente,杨锐

First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys

Zongwei JI,Song LU,Hui YU,Qingmiao HU,Levente Vitos,Rui YANG

表1 标准化学计量比γ-TiAl的稳定层错能及非稳定层错能

Table 1 Calculated stacking fault energies of stoichiometric γ-TiAl, together with previous ab initio and experiment results

Method γSISF γUSISF γCSF γUCSF γTW γUTW γAPB γUAPB EMTO 194 393 360 607 170 497 685 810 VASP unrelaxed 189 375 363 590 179 475 684 787 VASP relaxed[12] 181 316 358 560 177 410 657 735 VASP relaxed[39] 184 321 355 522 182 409 FLAPW[40] 172 363 667 LKKR[41] 123 294 672 Exp.[22] ~77 ~145