First-Principles Gnerated Mechanical Property Database for Multi-Component Al Alloys: Focusing on Al-Rich Corner
First-Principles Gnerated Mechanical Property Database for Multi-Component Al Alloys: Focusing on Al-Rich Corner
复制标题
第一性原理生成多组分铝合金力学性能数据库：聚焦富铝角
DOI：
10.2298/jmmb160304031w
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发表时间：
2017
影响因子：
1
通讯作者：
Engstrom A.
中科院分区：
文献类型：
--
作者：
Wang Jiong;Du Y.;Tao X.;Ouyang Y.;Zhang L.;Chen Q.;Engstrom A.
采用第一性原理方法，系统地计算了系列二元和三元Al化合物在0 K时的单晶弹性刚度常数（cij's）和多晶聚集体的体积模量（B）、剪切模量（G）、杨氏模量（E）。此外，一些技术上重要的阶段的温度依赖性的弹性性能进行了计算。cij的计算是通过一个有效的应变-应力方法。声子态密度或德拜模型被用来计算线性热膨胀，然后被用来计算弹性性质的温度依赖性。计算的温度相关的弹性性能的格式编译的CALPHAD（计算相位图）类型的公式。目前计算的铝化合物的弹性性能是需要模拟的商业铝合金的微观结构演变过程中的一系列处理路线。
Systematic first-principles calculations of the single crystal elastic stiffness constants (cij's) and the polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young's modulus (E) have been performed for series binary and ternary Al compounds at 0 K. In addition, the temperature-dependent elastic properties for some technologically important phases are calculated. The cij's are calculated by means of an efficient strain-stress method. Phonon density of states or Debye model is employed to calculate the linear thermal expansion, which is then used to calculate the temperature dependence of elastic properties. The calculated temperature-dependent elastic properties are compiled in the format of CALPHAD (CALculation of PHAse Diagram) type formula. The presently computed elastic properties for Al compounds are needed for simulation of microstructure evolution of commercial Al alloys during series of processing route.