Structural stability of Ni-Mo compounds from first-principles calculations

Y. Wang; C. Woodward; S. H. Zhou; Z. K. Liu; L. Q. Chen

doi:10.1016/j.scriptamat.2004.09.007

Structural stability of Ni-Mo compounds from first-principles calculations

Y. Wang
, C. Woodward
, S. H. Zhou
, Z. K. Liu
, L. Q. Chen

Materials Science and Engineering

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

59 Scopus citations

Abstract

The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni ₄Mo, γ-Ni ₃Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni ₂Mo and Ni ₈Mo are stable at 0K.

Original language	English (US)
Pages (from-to)	17-20
Number of pages	4
Journal	Scripta Materialia
Volume	52
Issue number	1
DOIs	https://doi.org/10.1016/j.scriptamat.2004.09.007
State	Published - Jan 2005

All Science Journal Classification (ASJC) codes

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

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10.1016/j.scriptamat.2004.09.007

Cite this

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title = "Structural stability of Ni-Mo compounds from first-principles calculations",

abstract = "The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni 4Mo, γ-Ni 3Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni 2Mo and Ni 8Mo are stable at 0K.",

author = "Y. Wang and C. Woodward and Zhou, \{S. H.\} and Liu, \{Z. K.\} and Chen, \{L. Q.\}",

note = "Funding Information: This work is supported by the NASA UEET program under Grant No. NCC3-920. The authors wish to thank Dr. Jorge Sofo for his valuable help and advice. Calculations were carried out on the IBM-SP3 supported by the DOD High Performance Computer Modernization Program at the ASC-MSRC, and the LION-XL cluster at the Pennsylvania State University supported in part by the NSF grants (DMR-0205232, DMR-9983532 and DMR-0122638) and in part by the Materials Simulation Center at the Pennsylvania State University. ",

year = "2005",

month = jan,

doi = "10.1016/j.scriptamat.2004.09.007",

language = "English (US)",

volume = "52",

pages = "17--20",

journal = "Scripta Materialia",

issn = "1359-6462",

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T1 - Structural stability of Ni-Mo compounds from first-principles calculations

AU - Wang, Y.

AU - Woodward, C.

AU - Zhou, S. H.

AU - Liu, Z. K.

AU - Chen, L. Q.

N1 - Funding Information: This work is supported by the NASA UEET program under Grant No. NCC3-920. The authors wish to thank Dr. Jorge Sofo for his valuable help and advice. Calculations were carried out on the IBM-SP3 supported by the DOD High Performance Computer Modernization Program at the ASC-MSRC, and the LION-XL cluster at the Pennsylvania State University supported in part by the NSF grants (DMR-0205232, DMR-9983532 and DMR-0122638) and in part by the Materials Simulation Center at the Pennsylvania State University.

PY - 2005/1

Y1 - 2005/1

N2 - The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni 4Mo, γ-Ni 3Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni 2Mo and Ni 8Mo are stable at 0K.

AB - The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni 4Mo, γ-Ni 3Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni 2Mo and Ni 8Mo are stable at 0K.

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DO - 10.1016/j.scriptamat.2004.09.007

M3 - Article

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JO - Scripta Materialia

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IS - 1

ER -

Structural stability of Ni-Mo compounds from first-principles calculations

Abstract

All Science Journal Classification (ASJC) codes

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