Ab-initio calculation of the gamma-surface and cleavage energy in the B2 FeCo intermetallic compound

作者：Gholizadeh Hojjat^*; Hasani Saeed

来源：Computational Materials Science, 2018, 143: 515-527.

DOI：10.1016/j.commatsci.2017.11.050

• gamma-surface
• Cleavage energy
• Ab initio
• FeCo
• B2 structure

The plastic-deformation behavior of the FeCo intermetallic compound with CsCl-type B2 structure is investigated using ab initio techniques. For that purpose, stacking-fault energies (intrinsic, extrinsic, and twinning), the entire gamma-surface, the shear strength, the cleavage energy, and the cleavage strength are calculated in {1 (1) over bar2} and {110} planes of the compound single crystal. Analyzing gamma-surfaces reveals the existence of stable anti-phase boundaries in both planes. Moreover, the favored slip system in this compound is found to be {110} [(1) over bar 11]. The brittle/ductile response of the material is investigated within the Rice model. It is found that both planes are equally important when investigating the brittle/ductile behavior of this compound. In agreement with observed experiments, the model successfully predicts the brittle behavior of this compound against an applied stress.

• 出版日期2018-2-15