Molecular dynamics simulation of Ni3Al melting

Rongshan Wang; Huaiyu Hou; Xiaodong Ni; Guoliang Chen

doi:10.1016/S1005-8850(08)60080-8

Molecular dynamics simulation of Ni₃Al melting

Rongshan Wang^*
, Huaiyu Hou
, Xiaodong Ni
, Guoliang Chen

^*Corresponding author for this work

University of Science and Technology Beijing
Suzhou Nuclear Power Research Institute Co., Ltd.
Nanjing University of Science and Technology

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

8 Scopus citations

Abstract

With the Voter-Chen version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni₃Al alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.

Original language	English
Pages (from-to)	425-429
Number of pages	5
Journal	Journal of University of Science and Technology Beijing: Mineral Metallurgy Materials (Eng Ed)
Volume	15
Issue number	4
DOIs	https://doi.org/10.1016/S1005-8850(08)60080-8
State	Published - Aug 2008
Externally published	Yes

Keywords

EAM potential
NiAl
melting point
molecular dynamics simulation

Access to Document

10.1016/S1005-8850(08)60080-8

Cite this

@article{7643816ff5ac4b9fb05c0a08f0b6e28a,

title = "Molecular dynamics simulation of Ni3Al melting",

abstract = "With the Voter-Chen version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.",

keywords = "EAM potential, NiAl, melting point, molecular dynamics simulation",

author = "Rongshan Wang and Huaiyu Hou and Xiaodong Ni and Guoliang Chen",

year = "2008",

month = aug,

doi = "10.1016/S1005-8850(08)60080-8",

language = "英语",

volume = "15",

pages = "425--429",

journal = "Journal of University of Science and Technology Beijing: Mineral Metallurgy Materials (Eng Ed)",

issn = "1005-8850",

publisher = "University of Science and Technology Beijing",

number = "4",

}

TY - JOUR

T1 - Molecular dynamics simulation of Ni3Al melting

AU - Wang, Rongshan

AU - Hou, Huaiyu

AU - Ni, Xiaodong

AU - Chen, Guoliang

PY - 2008/8

Y1 - 2008/8

N2 - With the Voter-Chen version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.

AB - With the Voter-Chen version of embedded-atom model (EAM) potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase (conventional) and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type (indexed by the Honeycutt-Andersen pair analysis technique). The results show that the structures are very similar.

KW - EAM potential

KW - NiAl

KW - melting point

KW - molecular dynamics simulation

UR - https://www.scopus.com/pages/publications/58149202316

U2 - 10.1016/S1005-8850(08)60080-8

DO - 10.1016/S1005-8850(08)60080-8

M3 - 文章

AN - SCOPUS:58149202316

SN - 1005-8850

VL - 15

SP - 425

EP - 429

JO - Journal of University of Science and Technology Beijing: Mineral Metallurgy Materials (Eng Ed)

JF - Journal of University of Science and Technology Beijing: Mineral Metallurgy Materials (Eng Ed)

IS - 4

ER -

Molecular dynamics simulation of Ni₃Al melting

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this