First-principles study of the effects of solutes on long-range order degree, self-diffusions and antiphase boundary energies in ordered FeCo alloy

Molecular dynamics study on the deformation and fracture of FeCo-based alloys

“…experimental measurements by Ustinovshikov and Tresheva [4] and ab initio calculations by Rahaman [81]. FP and MD calculations [37,38]. In comparison with experimental data [153,154] and DFT [135], CALPHAD [155][156][157] and MD calculations [125,127].…”

“…This investigation also considered the effects in the antiphase boundary (APB), where the incorporation of these alloying elements led to a reduction in energy associated with APBs in both {110} and {112} planes. The decreased energy values is expected to promote smoother dislocation mobility, thereby improving ductility in the alloy [37][38][39]. The impact of these additions on the FeCo APB energies can be observed in Figure 2.7.…”

“…xxi calculations [37,38]. Furthermore, the chapter outlines the overall workflow required to conduct this study in the computational field, providing a comprehensive description.…”

“…On the effect of ternary additions, recently Li et al [38] conducted a study investigating the influence of various elements, including V, Nb, Ta, Mo, and W, on the ordering degree of the FeCo alloy. Their findings concluded that Nb and Ta are particularly effective in slowing down the ordering kinetics.…”

“…However, given the low vacancy concentration in metals, especially at nanoscale, the predicted error is acceptable. 141 120-160 [10] 129 [11], 126 [38] 128 [37], 127 [47] 𝛾 𝐴𝑃𝐵 (112) 176 169 [11], 157 [38] 159 [37], 140 [47] 𝐸 𝐹𝑒 𝛽 0.14 0.7 [32], 0.17 [11] 𝐸 𝐶𝑜 𝛼 0.23 0.7 [32], 0.17 [11] 𝐸 𝑣 𝛼 with bcc-Fe and hcp-Co as reference states.…”