First-principles calculations of stacking fault and twin boundary energies of Cr2Nb

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作者
机构
[1] Hong, Suklyun
[2] Fu, C.L.
[3] Yoo, M.H.
来源
Hong, S. | 2000年 / Taylor and Francis Ltd.卷 / 80期
关键词
Calculations - Dislocations (crystals) - Lattice constants - Plastic deformation - Stacking faults - Twinning;
D O I
10.1080/014186100250589
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摘要
The stacking fault and twin boundary energies of C15 Cr2Nb are calculated by the first-principles local-density-functional approach. It is found that the intrinsic and extrinsic stacking fault energies are 116 and 94mJ m-2, respectively, and the twin boundary energy is 39 mJ m-2. The lower extrinsic stacking fault energy is consistent with the fact that the C36 structure has a lower energy than the C14 structure. The calculated stacking fault energies at 0 K are larger than the experimental values available in the literature. The equilibrium separations between Shockley partials based on the calculated elastic constants and stacking fault energies are also calculated.
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