Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.
Identifieur interne : 000035 ( PubMed/Curation ); précédent : 000034; suivant : 000036Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.
Auteurs : L. Calderín [États-Unis] ; L E González ; D J GonzálezSource :
- Journal of physics. Condensed matter : an Institute of Physics journal [ 1361-648X ] ; 2011.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Mercury, Metals.
- Electronics, Models, Chemical, Molecular Dynamics Simulation, Quantum Theory, Scattering, Radiation, X-Rays.
Abstract
Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm(-3). We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm(-3).
DOI: 10.1088/0953-8984/23/37/375105
PubMed: 21878714
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Calderín</name><affiliation wicri:level="1"><nlm:affiliation>Research Computing and Cyberinfrastructure, The Pennsylvania State University, University Park, PA 16802, USA.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Research Computing and Cyberinfrastructure, The Pennsylvania State University, University Park, PA 16802</wicri:regionArea></affiliation></author><author><name sortKey="Gonzalez, L E" sort="Gonzalez, L E" uniqKey="Gonzalez L" first="L E" last="González">L E González</name></author><author><name sortKey="Gonzalez, D J" sort="Gonzalez, D J" uniqKey="Gonzalez D" first="D J" last="González">D J González</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2011">2011</date><idno type="doi">10.1088/0953-8984/23/37/375105</idno><idno type="RBID">pubmed:21878714</idno><idno type="pmid">21878714</idno><idno type="wicri:Area/PubMed/Corpus">000035</idno><idno type="wicri:Area/PubMed/Curation">000035</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.</title><author><name sortKey="Calderin, L" sort="Calderin, L" uniqKey="Calderin L" first="L" last="Calderín">L. Calderín</name><affiliation wicri:level="1"><nlm:affiliation>Research Computing and Cyberinfrastructure, The Pennsylvania State University, University Park, PA 16802, USA.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Research Computing and Cyberinfrastructure, The Pennsylvania State University, University Park, PA 16802</wicri:regionArea></affiliation></author><author><name sortKey="Gonzalez, L E" sort="Gonzalez, L E" uniqKey="Gonzalez L" first="L E" last="González">L E González</name></author><author><name sortKey="Gonzalez, D J" sort="Gonzalez, D J" uniqKey="Gonzalez D" first="D J" last="González">D J González</name></author></analytic><series><title level="j">Journal of physics. Condensed matter : an Institute of Physics journal</title><idno type="eISSN">1361-648X</idno><imprint><date when="2011" type="published">2011</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Electronics</term><term>Mercury (chemistry)</term><term>Metals (chemistry)</term><term>Models, Chemical</term><term>Molecular Dynamics Simulation</term><term>Quantum Theory</term><term>Scattering, Radiation</term><term>X-Rays</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Mercury</term><term>Metals</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Electronics</term><term>Models, Chemical</term><term>Molecular Dynamics Simulation</term><term>Quantum Theory</term><term>Scattering, Radiation</term><term>X-Rays</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm(-3). We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm(-3).</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="MEDLINE"><PMID Version="1">21878714</PMID><DateCreated><Year>2011</Year><Month>09</Month><Day>01</Day></DateCreated><DateCompleted><Year>2011</Year><Month>12</Month><Day>20</Day></DateCompleted><DateRevised><Year>2013</Year><Month>11</Month><Day>21</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1361-648X</ISSN><JournalIssue CitedMedium="Internet"><Volume>23</Volume><Issue>37</Issue><PubDate><Year>2011</Year><Month>Sep</Month><Day>21</Day></PubDate></JournalIssue><Title>Journal of physics. Condensed matter : an Institute of Physics journal</Title><ISOAbbreviation>J Phys Condens Matter</ISOAbbreviation></Journal><ArticleTitle>Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study.</ArticleTitle><Pagination><MedlinePgn>375105</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1088/0953-8984/23/37/375105</ELocationID><Abstract><AbstractText>Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm(-3). We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. 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