Interatomic potentials and atomistic calculations of some metal hydride systems

S. J. Liu; San-Qiang Shi; H. Huang; C. H. Woo

doi:10.1016/S0925-8388(01)01451-7

Interatomic potentials and atomistic calculations of some metal hydride systems

S. J. Liu, San-Qiang Shi, H. Huang, C. H. Woo

Research output: Journal article publication › Conference article › Academic research › peer-review

23 Citations (Scopus)

Abstract

The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.

Original language	English
Pages (from-to)	64-69
Number of pages	6
Journal	Journal of Alloys and Compounds
Volume	330-332
DOIs	https://doi.org/10.1016/S0925-8388(01)01451-7
Publication status	Published - 17 Jan 2002
Event	Proceedings of the International Symposium on Metal-Hydrogen (MH 2000) - Noosa Heads, QLD, Australia Duration: 1 Oct 2000 → 6 Oct 2000

Keywords

Ab initio interatomic potential calculations
Inverted pair potentials
Metal hydrides

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

More information

10.1016/S0925-8388(01)01451-7

Cite this

@article{b9ea513e960e4b25914f724cd930cb3e,

title = "Interatomic potentials and atomistic calculations of some metal hydride systems",

abstract = "The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.",

keywords = "Ab initio interatomic potential calculations, Inverted pair potentials, Metal hydrides",

author = "Liu, {S. J.} and San-Qiang Shi and H. Huang and Woo, {C. H.}",

year = "2002",

month = jan,

day = "17",

doi = "10.1016/S0925-8388(01)01451-7",

language = "English",

volume = "330-332",

pages = "64--69",

journal = "Journal of Alloys and Compounds",

issn = "0925-8388",

publisher = "Elsevier BV",

note = "Proceedings of the International Symposium on Metal-Hydrogen (MH 2000) ; Conference date: 01-10-2000 Through 06-10-2000",

}

TY - JOUR

T1 - Interatomic potentials and atomistic calculations of some metal hydride systems

AU - Liu, S. J.

AU - Shi, San-Qiang

AU - Huang, H.

AU - Woo, C. H.

PY - 2002/1/17

Y1 - 2002/1/17

N2 - The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.

AB - The effective interatomic pair potentials and atomistic calculations of metal hydride systems were presented. The interatomic potentials were obtained by inverting the ab initio cohesive energy curves based on the lattice inversion method. The inverted pair potentials were used to calculate the mechanical and thermal properties of the hydrides.

KW - Ab initio interatomic potential calculations

KW - Inverted pair potentials

KW - Metal hydrides

UR - http://www.scopus.com/inward/record.url?scp=0037122561&partnerID=8YFLogxK

U2 - 10.1016/S0925-8388(01)01451-7

DO - 10.1016/S0925-8388(01)01451-7

M3 - Conference article

SN - 0925-8388

VL - 330-332

SP - 64

EP - 69

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

T2 - Proceedings of the International Symposium on Metal-Hydrogen (MH 2000)

Y2 - 1 October 2000 through 6 October 2000

ER -

Interatomic potentials and atomistic calculations of some metal hydride systems

Abstract

Keywords

ASJC Scopus subject areas

More information

Other files and links

Fingerprint

Cite this