First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Jiong Wang, Shun Li Shang, Yi Wang, Zhi Gang Mei, Yong Feng Liang, Yong Du, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

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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 languageEnglish (US)
Pages (from-to)562-573
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Issue number4
StatePublished - Dec 2011

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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