First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17

H. Zhang; S. L. Shang; Y. Wang; A. Saengdeejing; L. Q. Chen; Z. K. Liu

doi:10.1016/j.actamat.2010.03.020

First-principles calculations of the elastic, phonon and thermodynamic properties of Al₁₂Mg₁₇

H. Zhang, S. L. Shang, Y. Wang, A. Saengdeejing, L. Q. Chen, Z. K. Liu

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

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Abstract

The elastic, phonon and thermodynamic properties of Al₁₂Mg ₁₇ have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The brittleness of Al₁₂Mg₁₇ that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings.

Original language	English (US)
Pages (from-to)	4012-4018
Number of pages	7
Journal	Acta Materialia
Volume	58
Issue number	11
DOIs	https://doi.org/10.1016/j.actamat.2010.03.020
State	Published - Jun 2010

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2010.03.020

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title = "First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17",

abstract = "The elastic, phonon and thermodynamic properties of Al12Mg 17 have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The brittleness of Al12Mg17 that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings.",

author = "H. Zhang and Shang, {S. L.} and Y. Wang and A. Saengdeejing and Chen, {L. Q.} and Liu, {Z. K.}",

note = "Funding Information: This work was funded by the National Science Foundation (NSF) through Grant No. DMR-0510180 . First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231. ",

year = "2010",

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doi = "10.1016/j.actamat.2010.03.020",

language = "English (US)",

volume = "58",

pages = "4012--4018",

journal = "Acta Materialia",

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T1 - First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17

AU - Zhang, H.

AU - Shang, S. L.

AU - Wang, Y.

AU - Saengdeejing, A.

AU - Chen, L. Q.

AU - Liu, Z. K.

N1 - Funding Information: This work was funded by the National Science Foundation (NSF) through Grant No. DMR-0510180 . First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231.

PY - 2010/6

Y1 - 2010/6

N2 - The elastic, phonon and thermodynamic properties of Al12Mg 17 have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The brittleness of Al12Mg17 that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings.

AB - The elastic, phonon and thermodynamic properties of Al12Mg 17 have been investigated by first-principles calculations. The obtained structural parameters, phonon dispersion curves and the predicted thermodynamic properties for all the phases studied herein agree well with available experimental data. The temperature-dependent single-crystal elastic constants are also predicted along with the polycrystalline aggregate properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The brittleness of Al12Mg17 that we predict is consistent with experiments, in contrast to the previous calculation showing ductile behavior. Detailed analysis of density of states further explains the present theoretical findings.

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JO - Acta Materialia

JF - Acta Materialia

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First-principles calculations of the elastic, phonon and thermodynamic properties of Al₁₂Mg₁₇

Abstract

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