{"id":78776,"date":"2018-03-09T23:24:31","date_gmt":"2018-03-09T23:24:31","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/solidos-cristalinos-a-alta-presion-modelos-teoricos-y-simulaciones-mecanocuanticas\/"},"modified":"2018-03-09T23:24:31","modified_gmt":"2018-03-09T23:24:31","slug":"solidos-cristalinos-a-alta-presion-modelos-teoricos-y-simulaciones-mecanocuanticas","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/fisica\/solidos-cristalinos-a-alta-presion-modelos-teoricos-y-simulaciones-mecanocuanticas\/","title":{"rendered":"S\u00f3lidos cristalinos a alta presi\u00f3n. modelos teoricos y simulaciones mecanocuanticas"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Miriam Marques Arias <\/strong><\/h2>\n<p>Esta tesis contiene los resultados de una investigaci\u00f3n te\u00f3rica y computacional dirigida al entendimiento de propiedades, fen\u00f3menos y procesos que exhiben los s\u00f3lidos cristalinos a condiciones variables de presi\u00f3n y temperatura. se divide en dos partes. Las primera est\u00e1 dedicada a los formalismos te\u00f3ricos y metodol\u00f3gicos. Se tratan los fundamentos cristalogr\u00e1ficos y de estructura electr\u00f3nica, algoritmos no emp\u00edricos de obtenci\u00f3n de ecuaciones de estado y m\u00e9todos te\u00f3ricos de evaluaci\u00f3n de constantes el\u00e1sticas, de las vibraciones cristalinas y de exploraci\u00f3n de la topolog\u00eda de la densidad electr\u00f3nica.  en la segunda parte se presentan las simulaciones mec\u00e1nico-cu\u00e1nticas llevadas a cabo en una colecci\u00f3n de sistemas cristalinos que cubren todo el abanico de los tipos de enlace qu\u00edmico tradicional: i\u00f3nico (haluros), polarizado (\u00f3xidos y seleniuros), covalente (nitruros), met\u00e1lico (ai) y molecular (co2).  se determinan fundamentalmente geometr\u00edas cristalinas, ecuaciones de estado y secuencias polim\u00f3rficas inducidas por presi\u00f3n en estos sistemas y se adoptan criterios microsc\u00f3picos de racionalizaci\u00f3n de los resultados utilizando los entornos locales de sus \u00e1tomos constituyentes y la topolog\u00eda de la densidad electr\u00f3nica. El estudio conduce al establecimiento de estrategias de c\u00e1lculo rigurosas y a la elaboraci\u00f3n de modelos interpretativos de car\u00e1cter general. Destacamos, entre ellos, el modelo de aniones en matrices met\u00e1licas, la generaci\u00f3n de ecuaciones de estado at\u00f3micas y poli\u00e9dricas y el dise\u00f1o basado en argumentos de simetr\u00eda de propuestas de mecanismos de transiciones de gases.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>S\u00f3lidos cristalinos a alta presi\u00f3n. modelos teoricos y simulaciones mecanocuanticas<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 S\u00f3lidos cristalinos a alta presi\u00f3n. modelos teoricos y simulaciones mecanocuanticas <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Miriam Marques Arias <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Oviedo<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 21\/02\/2006<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Jos\u00e9 Manuel Recio Mu\u00f1\u00edz<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Juan  manuel Andres bort <\/li>\n<li>Fernando Rodr\u00edguez gonzalez (vocal)<\/li>\n<li>bernard Silvi (vocal)<\/li>\n<li>valentin Garcia baonza (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Miriam Marques Arias Esta tesis contiene los resultados de una investigaci\u00f3n te\u00f3rica y computacional dirigida al entendimiento [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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