First-principles study of Al-Ni-Y ternary compounds for crystal structure validation

Dongwon Shin; William J. Golumbfskie; Earle R. Ryba; Zi Kui Liu

doi:10.1016/j.jallcom.2007.08.010

First-principles study of Al-Ni-Y ternary compounds for crystal structure validation

Dongwon Shin, William J. Golumbfskie, Earle R. Ryba, Zi Kui Liu

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

15 Scopus citations

Abstract

The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.

Original language	English
Pages (from-to)	262-266
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	462
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2007.08.010
State	Published - Aug 25 2008
Externally published	Yes

Funding

This work is funded by the National Science Foundation (NSF) through grants (DMR-0205232, 0209624 and 0510180). First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638 and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.

Keywords

Crystal structure and symmetry
Intermetallics

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10.1016/j.jallcom.2007.08.010

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abstract = "The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.",

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AU - Golumbfskie, William J.

AU - Ryba, Earle R.

AU - Liu, Zi Kui

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N2 - The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.

AB - The crystal structures of 10 Al-Ni-Y ternary compounds have been validated from first-principles calculations. From their prototypes, all the atoms in the systems are fully relaxed to minimize the total energy, and their space groups, lattice constants, and atom positions are obtained. The calculated results have been standardized and compared with the experimental data when available, showing good agreement. If a prototype yields more than one crystal structural configuration for a phase, the one with the lowest total energy reproduces the experimentally determined lattice parameters.

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KW - Intermetallics

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IS - 1-2

ER -

First-principles study of Al-Ni-Y ternary compounds for crystal structure validation

Abstract

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Keywords

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