Liu Yu, Wang Kai, Xiao Hui, Chen Gang, Wang Zhipeng, Hu Te, Fan Touwen, Ma Li
College of Materials Science and Engineering, Hunan University Changsha Hunan 410082 P. R. China
School of Mechatronics Engineering, Foshan University Foshan Guangdong 528001 P. R. China.
RSC Adv. 2020 Apr 6;10(24):14080-14088. doi: 10.1039/d0ra00111b.
Based on exact muffin-tin orbitals (EMTO) and coherent potential approximation (CPA), we investigate the effects of Mo content on the mechanical properties of CrFeCoNiMo (0.1 ≤ ≤ 0.3) high-entropy alloys (HEAs) with a face-centered-cubic (fcc) crystal structure; relevant physical parameters are calculated as a function of Mo content. The results indicate that the theoretical predictions of lattice constant, elastic constants, shear modulus, and Young's modulus are in good agreement with the available experimental data, which proves the validity of the applied approach. CrFeCoNiMo HEA has better ductility and plasticity with respect to other HEAs with different Mo contents because it has the minimum elastic moduli and Vickers hardness, and has the maximum Pugh's ratio and anisotropy factors, CrFeCoNiMo HEA has better plasticity compared with CrFeCoNiMo and CrFeCoNiMo HEAs due to its minimum energy factor and maximum dislocation width. Screw dislocation is more likely to nucleate in CrFeCoNiMo (0.1 ≤ ≤ 0.3) HEAs than edge dislocation. The present studies are helpful to explore the excellent mechanical properties of CrFeCoNiMo (0.1 ≤ ≤ 0.3) HEAs during experiments.
基于精确 muffin 锡轨道（EMTO）和相干势近似（CPA），我们研究了 Mo 含量对具有面心立方（fcc）晶体结构的 CrFeCoNiMo（0.1≤≤0.3）高熵合金（HEAs）力学性能的影响；相关物理参数作为 Mo 含量的函数进行计算。结果表明，晶格常数、弹性常数、剪切模量和杨氏模量的理论预测与现有实验数据吻合良好，这证明了所采用方法的有效性。与其他不同 Mo 含量的 HEAs 相比，CrFeCoNiMo HEA 具有更好的延展性和可塑性，因为它具有最小的弹性模量和维氏硬度，以及最大的普格比和各向异性因子。由于其最小的能量因子和最大的位错宽度，CrFeCoNiMo HEA 与 CrFeCoNiMo 和 CrFeCoNiMo HEAs 相比具有更好的可塑性。在 CrFeCoNiMo（0.1≤≤0.3）HEAs 中，螺旋位错比刃型位错更易形核。本研究有助于在实验过程中探索 CrFeCoNiMo（0.1≤≤0.3）HEAs 的优异力学性能。
