Atomistic simulations of martensitic transformation processes for metastable FeMnCoCr high-entropy alloy

Tunability of Martensitic Transformation with Cohesive Energies for Fe80−xMnxCo10Cr10 High-Entropy Alloys

“…In order to systematically study the deformation mechanism of FeMnCoCr HEAs, two interatomic potentials are additionally developed in this work for Fe 80−x Mn x Co 10 Cr 10 TRIP-DP-HEA (x = 35 and 40) using the meta-atom method [19], with the tuning of the cohesive energy difference between the fcc and hcp phases. The fitted physical parameters are consistent with the target values calculated by our research group's density functional theory (DFT) calculations [17]. In summary, by adjusting the cohesive energy difference, the adjustability of its deformation mechanism was studied by tensile testing in MD simulations.…”

“…Two interatomic potentials were developed in this work based on our previous work [17] for Fe 80−x Mn x Co 10 Cr 10 (x = 35, 40) TRIP-DP-HEA. Table 1 summarizes the physical properties and the fitted values predicted by the newly fitted potentials and the previous results [17].…”

“…Two interatomic potentials were developed in this work based on our previous work [17] for Fe 80−x Mn x Co 10 Cr 10 (x = 35, 40) TRIP-DP-HEA. Table 1 summarizes the physical properties and the fitted values predicted by the newly fitted potentials and the previous results [17]. It is noted that the key difference between the potentials is the cohesive energy differences (∆E fcc−hcp ) between the fcc and hcp crystals.…”

“…It is noted that the limited interatomic potential of the non-equiatomic ratio Fe 80−x Mn x Cr 10 Co 10 metastable TRIP-DP-HEA has been developed because of the high difficulty in developing interatomic potentials with MT processes. Recently, our group has developed one potential for Fe 50 Mn 30 Cr 10 Co 10 HEAs [17], which can well describe the phase transformation process of from face-centered cubic (fcc) to hcp phases. It has been reported that the cohesive energy has a significant influence on the deformation mechanism of MT processes [18].…”

Thermal stress-assisted formation of submicron pillars from a thin film of CoCrCuFeNi high entropy alloy: experiments and simulations

“…In particular, MD simulation has been widely adopted in probing the pertinent deformation mechanism in HEA materials. [31][32][33][34][35][36][37] As aforementioned in the experimental part, two possible mechanisms among others to cause the formation of HEA SPs from the lm should be examined. One is the surface diffusion due to the size-dependent surface stress (see Fig.…”