Guo Yu, Jiang Bo, Zhang Xun, Li Shikang
Huzhou Key Laboratory of Green Energy Materials and Battery Cascade Utilization, Huzhou College, Huzhou 313000, China.
School of Intelligent Manufacturing, Huzhou College, Huzhou 313000, China.
Materials (Basel). 2024 Jul 11;17(14):3441. doi: 10.3390/ma17143441.
Based on the first principles, the structural stability, mechanical characteristics, electronic structure, and thermodynamic properties of AlCuM (M = Ti, Cr, Zr, Sc, Hf, Mn, Pa, Lu, Pm) are investigated. The calculated results indicate that the AlCuPa crystal structure is more stable and that AlCuPa should be easier to form. All of the AlCuM compounds have structural stability in the ground state. Elastic constants are used to characterize the mechanical stability and elastic modulus, while the B/G values and Poisson ratio demonstrate the brittleness and ductility of AlCuM compounds. It is demonstrated that all computed AlCuM compounds are ductile and mechanically stable, with AlCuHf having the highest bulk modulus and AlCuMn having the highest Young's modulus. AlCuMn has the highest intrinsic hardness among AlCuM compounds, according to calculations of their intrinsic hardness. The electronic densities of states are discussed in detail; it was discovered that all AlCuM compounds form Al-Cu and Al-M covalent bonds. Additionally, we observe that the Debye temperature and minimum thermal conductivity of AlCuMn and AlCuSc are both larger than those of others, indicating stronger chemical bonds and higher thermal conductivities, which is consistent with the elastic modulus results.
基于第一性原理，研究了AlCuM（M = Ti、Cr、Zr、Sc、Hf、Mn、Pa、Lu、Pm）的结构稳定性、力学特性、电子结构和热力学性质。计算结果表明，AlCuPa晶体结构更稳定，且AlCuPa应该更容易形成。所有AlCuM化合物在基态下都具有结构稳定性。弹性常数用于表征力学稳定性和弹性模量，而B/G值和泊松比则体现了AlCuM化合物的脆性和延展性。结果表明，所有计算得到的AlCuM化合物都具有延展性且力学稳定，其中AlCuHf的体模量最高，AlCuMn的杨氏模量最高。根据对AlCuM化合物本征硬度的计算，AlCuMn在AlCuM化合物中具有最高的本征硬度。详细讨论了态密度；发现所有AlCuM化合物都形成了Al-Cu和Al-M共价键。此外，我们观察到AlCuMn和AlCuSc的德拜温度和最小热导率都高于其他化合物，这表明它们具有更强的化学键和更高的热导率，这与弹性模量结果一致。
