Zhang Guowei, Sun Fenger, Liu Heping, Ren Xiaoyan, Xu Hong, Wang Mingjie, Fu Yizheng
School of Material Science and Engineering, North University of China, Taiyuan 030051, China.
Department of Mechanical Engineering, Taiyuan Institute of Technology, Taiyuan 030008, China.
Materials (Basel). 2021 Apr 25;14(9):2206. doi: 10.3390/ma14092206.
The structural properties, elastic anisotropy, electronic structures and work function of D0-type AlTM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the AlZr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D0-type AlTM are analyzed carefully. It demonstrates that the shear modulus anisotropy of AlLa is the strongest, while that of AlTa is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young's modulus are further explained by the work function. Finally, the experimental design proves that D0-AlTa has an excellent strengthening effect.
采用第一性原理计算方法研究了D0型AlTM（TM = Sc、Ti、V、Y、Zr、Nb、La、Hf、Ta）的结构特性、弹性各向异性、电子结构和功函数。结果表明，这些化合物的生成焓和内聚能与其他计算值一致。发现AlZr是最具热力学稳定性的化合物。系统地探讨了弹性常数、体积模量、剪切模量、杨氏模量、泊松比和维氏硬度等力学性能指标。此外，还仔细分析了计算得到的D0型AlTM的通用各向异性指数、各向异性百分比和剪切各向异性因子。结果表明，AlLa的剪切模量各向异性最强，而AlTa的最弱。特别地，费米能级处的态密度不为零，表明这些相具有金属特性和导电性。更重要的是，功函数进一步解释了硬度与杨氏模量之间的相关机制。最后，实验设计证明D0-AlTa具有优异的强化效果。
