论文标题
开发面向可塑性的crfemnni高熵合金的原子间潜力
Development of a Plasticity-oriented Interatomic Potential for CrFeMnNi High Entropy Alloys
论文作者
论文摘要
用嵌入的原子方法（EAM）开发了原子间潜能（称为EAM-21）。该潜力基于先前开发的Crfeni三元合金的潜力。开发电势的参数是通过拟合实验值，密度功能理论（DFT）和热力学计算的，重现主要晶体特征的参数，即：FCC相，弹性常数和堆叠断层能的稳定性。通过计算$ <110> \ left \ {1111 \ right \} $ edgiatomic quaternary crfemnni合金中的$ <110> \ {1111 \ right \} $边缘位错的行为，可以检查其用于塑性变形机制的适用性。计算是在0到900 K之间的温度域中进行的；在此温度范围内确认了边缘位错和FCC相位稳定性的平滑滑行。这项研究证明了EAM-21对可塑性机制和Crfemnni Heas的机械性能分析的可能性。
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop the potential were determined by fitting to experimental values, density functional theory (DFT) and thermodynamic calculations, to reproduce the main crystal characteristics, namely: the stability of the fcc phase, elastic constants, and stacking fault energy. Its applicability for the study of plastic deformation mechanisms was checked by calculations of behaviour of a $< 110>\left \{1111 \right \}$ edge dislocation in equiatomic quaternary CrFeMnNi alloy, as well as its less-complex subsystems (ternaries, binaries, and pure metals). The calculations were performed in the domain of temperatures between 0 and 900 K; smooth and stable glide of an edge dislocation and fcc phase stability in this temperature range was confirmed. This study demonstrates the suitability of the EAM-21 potential for the analysis of plasticity mechanisms and mechanical properties of CrFeMnNi HEAs.
