Systematic first-principles calculations of energy vs. volume (EV) and single crystal elastic stiffness constants (cij's) have been performed for 50 Al binary compounds in the AlX (X = Co, Cu, Hf, Mg, Mn, Ni, Sr, V, Ti, Y, and Zr) systems. The EV equations of state are fitted by a four-parameter BirchMurnaghan equation, and the cij's are determined by an efficient strainstress method. The calculated lattice parameters, enthalpies of formation, and cij's of these binary compounds are compared with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young's modulus (E), B/G (bulk/shear) ratio, and anisotropy ratio are calculated and compared with the experimental and theoretical results available in the literature. The systematic predictions of elastic properties and enthalpies of formation for AlX compounds provide an insight into the understanding and design of Al-based alloys.
|Original language||English (US)|
|Number of pages||12|
|Journal||Calphad: Computer Coupling of Phase Diagrams and Thermochemistry|
|State||Published - Dec 2011|
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Computer Science Applications