Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system

R. Arroyave; D. Shin; Z. K. Liu

doi:10.1016/j.actamat.2004.12.030

Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system

R. Arroyave, D. Shin, Z. K. Liu

Research output: Contribution to journal › Article › peer-review

106 Scopus citations

Abstract

In this work the thermodynamic properties of Al, Ni, NiAl and Ni ₃Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0 K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory.

Original language	English
Pages (from-to)	1809-1819
Number of pages	11
Journal	Acta Materialia
Volume	53
Issue number	6
DOIs	https://doi.org/10.1016/j.actamat.2004.12.030
State	Published - Apr 2005
Externally published	Yes

Funding

The authors thank Dr. Axel van de Walle for his valuable advise regarding the ATAT package. The Materials Simulation Center (MSC) at Penn State is acknowledged for the computer resources to perform first principles calculations implemented in VASP, and the LION-XL cluster supported in part by the NSF grants (DMR-0205232, DMR-9983532 and DMR-0122638) is also used.

Keywords

Ab initio
CALPHAD
Ni-Al
Phonon
Vibrational free energy

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10.1016/j.actamat.2004.12.030

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abstract = "In this work the thermodynamic properties of Al, Ni, NiAl and Ni 3Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0 K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory.",

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AU - Arroyave, R.

AU - Shin, D.

AU - Liu, Z. K.

PY - 2005/4

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N2 - In this work the thermodynamic properties of Al, Ni, NiAl and Ni 3Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0 K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory.

AB - In this work the thermodynamic properties of Al, Ni, NiAl and Ni 3Al were obtained through ab initio methods. Through the use of density functional theory within the generalized gradient approximation and projector augmented-wave (PAW) pseudopotentials, the 0 K energetics of the structures were calculated. The supercell method was used to calculate the vibrational contributions to the free energy. The contribution of electronic degrees of freedom to the total free energy was also included in the calculations. The resulting free energy was used to calculate the enthalpies and entropies of the structures investigated. The comparison with experimental data is satisfactory, and the calculations compare well with recent results using linear response theory.

KW - Ab initio

KW - CALPHAD

KW - Ni-Al

KW - Phonon

KW - Vibrational free energy

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EP - 1819

JO - Acta Materialia

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ER -

Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system

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