First-principles calculations of binary Al compounds

Enthalpies of formation and elastic properties

Jiong Wang, Shunli Shang, Yi Wang, Zhi Gang Mei, Yong Feng Liang, Yong Du, Zi-kui Liu

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

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
Volume35
Issue number4
DOIs
StatePublished - Dec 1 2011

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Enthalpy
Elastic moduli
Equations of state
Lattice constants
Anisotropy
Stiffness
Single crystals

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

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title = "First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties",
abstract = "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.",
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First-principles calculations of binary Al compounds : Enthalpies of formation and elastic properties. / Wang, Jiong; Shang, Shunli; Wang, Yi; Mei, Zhi Gang; Liang, Yong Feng; Du, Yong; Liu, Zi-kui.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 35, No. 4, 01.12.2011, p. 562-573.

Research output: Contribution to journalArticle

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AU - Wang, Jiong

AU - Shang, Shunli

AU - Wang, Yi

AU - Mei, Zhi Gang

AU - Liang, Yong Feng

AU - Du, Yong

AU - Liu, Zi-kui

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