Ab initio study of stacking faults and deformation mechanism in C15 Laves phases Cr2X (X = Nb, Zr, Hf)

• Published in: Materials chemistry and physics Vol. 143; no. 2; pp. 702 - 706
• Main Authors: Ma, Li, Pan, Rong-Kai, Zhou, Si-Chen, Luo, Tao-Peng, Wu, Dong-Hai, Fan, Tou-Wen, Tang, Bi-Yu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2014
• Subjects: Ab initio calculations; Alloys; Deformation; Electronic structure; Electronic structure; Deformation; Ab initio calculations; Alloys
• ISSN: 0254-0584; 1879-3312
• DOI: 10.1016/j.matchemphys.2013.09.056

Based on the synchroshear model, the formation of stacking fault and twinning fault in C15 Laves phases is modeled, then the generalized stacking fault energy curves and deformation mechanism in C15 Laves phases Cr2X (X = Nb, Zr, Hf) alloys are investigated by ab initio calculations based on the density functional theory. The results demonstrate that the unstable stacking fault and twinning fault energies of C15 Laves phases Cr2X (X = Nb, Zr, Hf) by the synchroshear are still large while the stable stacking fault and twinning fault energies are low, and the deformation modes by extended partial dislocation and twining are feasible in C15 Laves phases Cr2X (X = Nb, Zr, Hf). Moreover, the Cr2Nb has the largest deformation twinning tendency, followed by Cr2Zr and Cr2Hf. The evolution of electronic structure during the synchroshear process is further studied to unveil the intrinsic mechanism for the formation of stacking fault and twinning fault in C15 Laves phases Cr2X (X = Nb, Zr, Hf). •The formation of SF and TF in C15 Laves phases is modeled by synchroshear.•The unstable SF and TF energies of Cr2X by synchroshear are still larger.•The deformation modes by the extended partial dislocation and twining are feasible.•The Cr2Nb has the largest deformation twinning tendency followed by Cr2Zr and Cr2Hf.