Thermodynamic properties of binary hcp solution phases from special quasirandom structures

Dongwon Shin, Raymundo Arróyave, Zi-kui Liu, Axel Van De Walle

Research output: Contribution to journalArticle

88 Citations (Scopus)

Abstract

Three different special quasirandom structures (SQS's) of the substitutional hcp A1-x Bx binary random solutions (x=0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.

Original languageEnglish (US)
Article number024204
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number2
DOIs
StatePublished - Jul 20 2006

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Thermodynamic properties
thermodynamic properties
Chemical analysis
Lattice constants
Enthalpy
lattice parameters
enthalpy
optimization
Geometry
symmetry
geometry
configurations
Experiments
energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Thermodynamic properties of binary hcp solution phases from special quasirandom structures",
abstract = "Three different special quasirandom structures (SQS's) of the substitutional hcp A1-x Bx binary random solutions (x=0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used to calculate the properties of random hcp alloys via first-principles methods. The structures are relaxed in order to find their lowest energy configurations at each composition. In some cases, it was found that full relaxation resulted in complete loss of their parental symmetry as hcp so geometry optimizations in which no local relaxations are allowed were also performed. In general, the first-principles results for the seven binary systems (Cd-Mg, Mg-Zr, Al-Mg, Mo-Ru, Hf-Ti, Hf-Zr, and Ti-Zr) show good agreement with both formation enthalpy and lattice parameters measurements from experiments. It is concluded that the SQS's presented in this work can be widely used to study the behavior of random hcp solutions.",
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Thermodynamic properties of binary hcp solution phases from special quasirandom structures. / Shin, Dongwon; Arróyave, Raymundo; Liu, Zi-kui; Van De Walle, Axel.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 74, No. 2, 024204, 20.07.2006.

Research output: Contribution to journalArticle

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