Abstract First-principles calculations were utilized to study the anisotropic in terms of elasticity, sound velocity and minimum thermal conductivity of Al–Cu intermetallic compounds (AlCu, c-AlCu3, o-AlCu3, o-Al2Cu, t-Al2Cu, Al3Cu2 and Al4Cu9). There was good agreement between our calculated lattice constants and previous experimental and theoretical results. The compounds' anisotropy of elasticity was estimated. They had different anisotropic elastic properties. The anisotropy in sound velocity showed that the faster mixed mode (v+) is much greater than that of slower mixed mode (v-) and pure transverse mode (vt) for AlCu phase, while the sound velocity of pure longitudinal mode (vl) is the largest in cubic phase (c-AlCu3 and Al4Cu9), orthorhombic phase (o-AlCu3 and o-Al2Cu) and tetragonal phase (t-Al2Cu). The calculated minimum thermal conductivity of the compounds from the Clarke's model indicated that they had obvious anisotropy.

中文翻译：

---

Al-Cu金属间化合物的弹性、声速和最小热导率各向异性

摘要 利用第一性原理计算研究了 Al-Cu 金属间化合物（AlCu、c-AlCu3、o-AlCu3、o-Al2Cu、t-Al2Cu、Al3Cu2 和 Al4Cu9）在弹性、声速和最小热导率方面的各向异性。 ）。我们计算出的晶格常数与之前的实验和理论结果之间有很好的一致性。估计了化合物的弹性各向异性。它们具有不同的各向异性弹性特性。声速的各向异性表明，AlCu 相的较快混合模式 (v+) 远大于慢速混合模式 (v-) 和纯横模 (vt)，而纯纵模 (vl) 的声速为立方相（c-AlCu3 和Al4Cu9）、正交相（o-AlCu3 和o-Al2Cu）和四方相（t-Al2Cu）最大。