Ab initio molecular dynamics study of liquid Li12Si7

G. A. de Wijs; G. Pastore; A. Selloni; W. van der Lugt

doi:10.1016/0022-3093(93)90105-7

Ab initio molecular dynamics study of liquid Li₁₂Si₇

G. A. de Wijs, G. Pastore, A. Selloni, W. van der Lugt

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Abstract

A report is given on the progress of an ab initio molecular dynamics simulation of liquid Li₁₂Si₇. This material has been extensively investigated experimentally (e.g., neutron diffraction). Some structural properties (partial pair distribution functions, angle distribution, Bhatia-Thornton partial structure factors) are discussed and it is demonstrated that elements of the solid state structure (low Si coordination, a preferred SiSiSi angle) are preserved in the liquid state. Also some first results on diffusion coefficients are presented.

Original language	English (US)
Pages (from-to)	961-964
Number of pages	4
Journal	Journal of Non-Crystalline Solids
Volume	156-158
Issue number	PART 2
DOIs	https://doi.org/10.1016/0022-3093(93)90105-7
State	Published - May 2 1993
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Materials Chemistry

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10.1016/0022-3093(93)90105-7

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title = "Ab initio molecular dynamics study of liquid Li12Si7",

abstract = "A report is given on the progress of an ab initio molecular dynamics simulation of liquid Li12Si7. This material has been extensively investigated experimentally (e.g., neutron diffraction). Some structural properties (partial pair distribution functions, angle distribution, Bhatia-Thornton partial structure factors) are discussed and it is demonstrated that elements of the solid state structure (low Si coordination, a preferred SiSiSi angle) are preserved in the liquid state. Also some first results on diffusion coefficients are presented.",

author = "{de Wijs}, {G. A.} and G. Pastore and A. Selloni and {van der Lugt}, W.",

note = "Funding Information: The authors thank P.H.K. de Jong and P. Verkerk for providing their experimentadl ata prior to publicationa nd for allowingt he present authorst o use thesed atain this publicationT.h is work was sponsoredb y the StichtingN ationale Computerfaciliteit(eNna tionalC omputingF acili-ties FoundationN, CF) for the use of supercomputer facilities,w ith financial support from the NederlandseO rganisatiev oor Wetenschappelijk Onderzoek(N etherlandOs rganizationfo r Scientific Research, NWO). One of the authors (G.A.W.) thanksN WO also for providingp artof the funds for his stay at Trieste.T his work also forms part of the EEC project 'Dynamicsa nd structureo f liquid lithium and lithium-baseldiq -",

year = "1993",

month = may,

day = "2",

doi = "10.1016/0022-3093(93)90105-7",

language = "English (US)",

volume = "156-158",

pages = "961--964",

journal = "Journal of Non-Crystalline Solids",

issn = "0022-3093",

publisher = "Elsevier B.V.",

number = "PART 2",

}

TY - JOUR

T1 - Ab initio molecular dynamics study of liquid Li12Si7

AU - de Wijs, G. A.

AU - Pastore, G.

AU - Selloni, A.

AU - van der Lugt, W.

N1 - Funding Information: The authors thank P.H.K. de Jong and P. Verkerk for providing their experimentadl ata prior to publicationa nd for allowingt he present authorst o use thesed atain this publicationT.h is work was sponsoredb y the StichtingN ationale Computerfaciliteit(eNna tionalC omputingF acili-ties FoundationN, CF) for the use of supercomputer facilities,w ith financial support from the NederlandseO rganisatiev oor Wetenschappelijk Onderzoek(N etherlandOs rganizationfo r Scientific Research, NWO). One of the authors (G.A.W.) thanksN WO also for providingp artof the funds for his stay at Trieste.T his work also forms part of the EEC project 'Dynamicsa nd structureo f liquid lithium and lithium-baseldiq -

PY - 1993/5/2

Y1 - 1993/5/2

N2 - A report is given on the progress of an ab initio molecular dynamics simulation of liquid Li12Si7. This material has been extensively investigated experimentally (e.g., neutron diffraction). Some structural properties (partial pair distribution functions, angle distribution, Bhatia-Thornton partial structure factors) are discussed and it is demonstrated that elements of the solid state structure (low Si coordination, a preferred SiSiSi angle) are preserved in the liquid state. Also some first results on diffusion coefficients are presented.

AB - A report is given on the progress of an ab initio molecular dynamics simulation of liquid Li12Si7. This material has been extensively investigated experimentally (e.g., neutron diffraction). Some structural properties (partial pair distribution functions, angle distribution, Bhatia-Thornton partial structure factors) are discussed and it is demonstrated that elements of the solid state structure (low Si coordination, a preferred SiSiSi angle) are preserved in the liquid state. Also some first results on diffusion coefficients are presented.

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U2 - 10.1016/0022-3093(93)90105-7

DO - 10.1016/0022-3093(93)90105-7

M3 - Article

AN - SCOPUS:0027905674

SN - 0022-3093

VL - 156-158

SP - 961

EP - 964

JO - Journal of Non-Crystalline Solids

JF - Journal of Non-Crystalline Solids

IS - PART 2

ER -

Ab initio molecular dynamics study of liquid Li₁₂Si₇

Abstract

All Science Journal Classification (ASJC) codes

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