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 -