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<article article-type="research-article">
<front>
<journal-meta>
<journal-id journal-id-type="archive">gsminmag</journal-id>
<journal-title>Mineralogical Magazine</journal-title>
<abbrev-journal-title abbrev-type="full">Mineralogical Magazine</abbrev-journal-title>
<issn pub-type="ppub">0026-461X</issn>
<publisher>
<publisher-name>Mineralogical Society</publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id pub-id-type="doi">10.1180/002646198547981</article-id>
<title-group>
<article-title>Phase Transitions in Silicate Perovskites from First Principles</article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname>Warren</surname>
<given-names>Michele C.</given-names>
</name>
<xref ref-type="author-notes" rid="FN1">1</xref></contrib>
<contrib contrib-type="author">
<name>
<surname>Ackland</surname>
<given-names>Graeme J.</given-names>
</name></contrib>
<contrib contrib-type="author">
<name>
<surname>Karki</surname>
<given-names>Bijaya B.</given-names>
</name></contrib>
<contrib contrib-type="author">
<name>
<surname>Clark</surname>
<given-names>Stewart J.</given-names>
</name></contrib>
<aff>Department of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, The King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK</aff></contrib-group>
<author-notes>
<fn fn-type="present-address" id="FN1"><label>1</label><p>Present address: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ UK.</p></fn></author-notes>
<pub-date pub-type="ppub">
<month>10</month>
<year>1998</year>
</pub-date>
<volume>62</volume>
<issue>5</issue>
<fpage>585</fpage>
<lpage>598</lpage>
<history>
<date date-type="received">
<day>2</day>
<month>5</month>
<year>1998</year>
</date></history>
<copyright-statement>Copyright &#x00A9; 1998, The Mineralogical Society</copyright-statement>
<copyright-year>1998</copyright-year>
<abstract>
<title>Abstract</title>
<p>The equilibrium structures of cubic, tetragonal and orthorhombic phases of magnesium silicate perovskite are found from first principles electronic structure calculations. Zone centre and zone boundary phonons of each phase are also calculated from <italic>ab initio</italic> forces from finite displacments, and phase transitions between the phases are analysed in terms of phonon instabilities, and coupling between modes. Both the cubic and tetragonal phases have strongly unstable modes dominated by rotation of the SiO<sub>6</sub> octahedra, which freeze in to ultimately form the orthorhombic phase. First priniciples molecular dynamics simulations at finite temperatures are used to further investigate the stability of the intermediate tetragonal phase and the coupling between participating phonon modes. The implications for a transition temperature between orthorhombic and tetragonal phases are discussed.</p></abstract>
<kwd-group>
<title>Keywords</title>
<kwd>perovskite</kwd>
<kwd>phase transition</kwd>
<kwd>phonon</kwd>
<kwd>silicate</kwd>
</kwd-group>
</article-meta>
</front>
</article>
