Interaction potential for InSb: a molecular dynamics study
Main Author: | |
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Publication Date: | 2004 |
Other Authors: | , |
Format: | Article |
Language: | eng |
Source: | Brazilian Journal of Physics |
Download full: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000300003 |
Summary: | Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effective potential takes into account two and three-body interactions, considering atomic-size effects and charge-charge, charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubic box of side L=32.397 Å . The effect of hydrostatic pressure and temperature on the structural properties like pair distribution function, coordination number, volume change and bond angle distribution and on dynamical properties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansion coefficient and structural phase transformations are correctly described, in excellent agreement with the experimental results. |
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Interaction potential for InSb: a molecular dynamics studyMolecular dynamics simulation was used to study structural and dynamical properties of InSb. The effective potential takes into account two and three-body interactions, considering atomic-size effects and charge-charge, charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubic box of side L=32.397 Å . The effect of hydrostatic pressure and temperature on the structural properties like pair distribution function, coordination number, volume change and bond angle distribution and on dynamical properties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansion coefficient and structural phase transformations are correctly described, in excellent agreement with the experimental results.Sociedade Brasileira de Física2004-06-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000300003Brazilian Journal of Physics v.34 n.2a 2004reponame:Brazilian Journal of Physicsinstname:Sociedade Brasileira de Física (SBF)instacron:SBF10.1590/S0103-97332004000300003info:eu-repo/semantics/openAccessRino,J. P.Pizani,P. S.Costa,S. C.eng2004-09-01T00:00:00Zoai:scielo:S0103-97332004000300003Revistahttp://www.sbfisica.org.br/v1/home/index.php/pt/ONGhttps://old.scielo.br/oai/scielo-oai.phpsbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br1678-44480103-9733opendoar:2004-09-01T00:00Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF)false |
dc.title.none.fl_str_mv |
Interaction potential for InSb: a molecular dynamics study |
title |
Interaction potential for InSb: a molecular dynamics study |
spellingShingle |
Interaction potential for InSb: a molecular dynamics study Rino,J. P. |
title_short |
Interaction potential for InSb: a molecular dynamics study |
title_full |
Interaction potential for InSb: a molecular dynamics study |
title_fullStr |
Interaction potential for InSb: a molecular dynamics study |
title_full_unstemmed |
Interaction potential for InSb: a molecular dynamics study |
title_sort |
Interaction potential for InSb: a molecular dynamics study |
author |
Rino,J. P. |
author_facet |
Rino,J. P. Pizani,P. S. Costa,S. C. |
author_role |
author |
author2 |
Pizani,P. S. Costa,S. C. |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Rino,J. P. Pizani,P. S. Costa,S. C. |
description |
Molecular dynamics simulation was used to study structural and dynamical properties of InSb. The effective potential takes into account two and three-body interactions, considering atomic-size effects and charge-charge, charge-dipole, and dipole-dipole interactions between 1000 particles, 500 In and 500 Sb, initially within a cubic box of side L=32.397 Å . The effect of hydrostatic pressure and temperature on the structural properties like pair distribution function, coordination number, volume change and bond angle distribution and on dynamical properties like vibrational density of states, phonon anharmonicity, dynamic Debye-Waller factor, thermal expansion coefficient and structural phase transformations are correctly described, in excellent agreement with the experimental results. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004-06-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000300003 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-97332004000300003 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-97332004000300003 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
publisher.none.fl_str_mv |
Sociedade Brasileira de Física |
dc.source.none.fl_str_mv |
Brazilian Journal of Physics v.34 n.2a 2004 reponame:Brazilian Journal of Physics instname:Sociedade Brasileira de Física (SBF) instacron:SBF |
instname_str |
Sociedade Brasileira de Física (SBF) |
instacron_str |
SBF |
institution |
SBF |
reponame_str |
Brazilian Journal of Physics |
collection |
Brazilian Journal of Physics |
repository.name.fl_str_mv |
Brazilian Journal of Physics - Sociedade Brasileira de Física (SBF) |
repository.mail.fl_str_mv |
sbfisica@sbfisica.org.br||sbfisica@sbfisica.org.br |
_version_ |
1754734860769951744 |