Show simple item record Daisenberger, Dominik Wilson, Mark McMillan, Paul F. Cabrera, Raul Quesada Wilding, Martin C. Machon, Denis 2010-01-19T10:57:54Z 2010-01-19T10:57:54Z 2007-06-28
dc.identifier.citation Daisenberger , D , Wilson , M , McMillan , P F , Cabrera , R Q , Wilding , M C & Machon , D 2007 , ' High-pressure x-ray scattering and computer simulation studies of density-induced polyamorphism in silicon ' Physical Review B , vol 75 , no. 22 , 224118 . DOI: 10.1103/PhysRevB.75.224118 en
dc.identifier.issn 1098-0121
dc.identifier.other PURE: 143643
dc.identifier.other PURE UUID: 71c7e75b-2c12-4590-9eea-8435fab3af38
dc.identifier.other dspace: 2160/3997
dc.identifier.other DSpace_20121128.csv: row: 3371
dc.identifier.other WOS: 000247624800033
dc.identifier.other Scopus: 34347381502
dc.description Wilson, M., Wilding, M. C., Daisenberger, D., Machon, D., Cabrera, R. Q. (2007). High-pressure x-ray scattering and computer simulation studies of density-induced polyamorphism in silicon. Physical Review B: Condensed Matter and Materials Physics, 75 (22). Sponsorship: ESRF en
dc.description.abstract A low- to high-density pressure-driven phase transition in amorphous silicon is investigated by synchrotron x-ray diffraction in the diamond anvil cell. Complementary atomistic molecular dynamics computer simulations provide insight into the underlying structural transformations and allow us to interpret the structure factors obtained from experiment. During compression the form of the scattering function S(Q) changes abruptly at 13.5 GPa, indicating significant structural rearrangement in the amorphous solid. In particular, the first peak in S(Q) shifts to larger Q values. The changes are correlated with the occurrence of a low- to high-density (LDA-HDA) polyamorphic transition observed previously using Raman scattering and electrical conductivity measurements. The data are analyzed to provide real space (pair distribution function) information. The experimental data are compared with results from molecular dynamics (MD) simulations using a modified Stillinger-Weber many-body potential energy function in order to extract structural information on the densified amorphous material. We deduce that the polyamorphic transition involves an abrupt increase in the proportion of 5- and 6-coordinate Si atoms. The overall structure of the HDA polyamorph can be related to that of the LDA form by creation of highly-coordinated "defects" within the tetrahedrally-bonded LDA network. However classical and quantum MD simulations indicate that an even higher density amorphous state might exist, based on structures that resemble the densely-packed metallic polymorphs of crystalline Si. en
dc.format.extent 11 en
dc.language.iso eng
dc.relation.ispartof Physical Review B en
dc.rights en
dc.subject RANGE ORDER en
dc.subject GE en
dc.subject PHASE-TRANSITION en
dc.subject GERMANIUM en
dc.subject POROUS SILICON en
dc.title High-pressure x-ray scattering and computer simulation studies of density-induced polyamorphism in silicon en
dc.type /dk/atira/pure/researchoutput/researchoutputtypes/contributiontojournal/article en
dc.description.version publishersversion en
dc.contributor.institution Materials Research en
dc.contributor.institution Department of Physics en
dc.description.status Peer reviewed en

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