{"id":55327,"date":"2023-02-03T15:50:27","date_gmt":"2023-02-03T13:50:27","guid":{"rendered":"https:\/\/www.iemn.fr\/?p=55327"},"modified":"2023-02-03T15:50:27","modified_gmt":"2023-02-03T13:50:27","slug":"these-duong-t-q-calcul-des-resistances-thermiques-dinterface-par-dynamique-moleculaire-ab-initio","status":"publish","type":"post","link":"https:\/\/www.iemn.fr\/en\/theses-2022\/these-duong-t-q-calcul-des-resistances-thermiques-dinterface-par-dynamique-moleculaire-ab-initio.html","title":{"rendered":"THESE : DUONG T.Q &#8211; Calcul des r\u00e9sistances thermiques d&rsquo;interface par dynamique mol\u00e9culaire ab initio"},"content":{"rendered":"<div id='layer_slider_1'  class='avia-layerslider main_color avia-shadow  avia-builder-el-0  el_before_av_heading  avia-builder-el-first  container_wrap sidebar_right'  style='height: 261px;'  ><div id=\"layerslider_58_mffl1d6zsjp1\" data-ls-slug=\"homepageslider\" class=\"ls-wp-container fitvidsignore ls-selectable\" 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style=\"font-size:14px;text-align:left;font-style:normal;text-decoration:none;text-transform:none;font-weight:700;letter-spacing:0px;border-style:solid;border-color:#000;background-position:0% 0%;background-repeat:no-repeat;width:180px;height:30px;left:0px;top:231px;line-height:32px;color:#ffffff;border-radius:6px 6px 6px 6px;padding-left:50px;background-color:rgba(0, 0, 0, 0.57);\" class=\"ls-l ls-ib-icon ls-text-layer\" data-ls=\"minfontsize:0;minmobilefontsize:0;\"><i class=\"fa fa-quote-right\" style=\"color:#ffffff;margin-right:0.8em;font-size:1em;transform:translateY( -0.125em );\"><\/i>ACTUALITES<\/ls-layer><\/div><\/div><\/div><div id='after_layer_slider_1'  class='main_color av_default_container_wrap container_wrap sidebar_right'  ><div class='container av-section-cont-open' ><div class='template-page content  av-content-small alpha units'><div class='post-entry post-entry-type-page post-entry-55327'><div class='entry-content-wrapper clearfix'>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-av_heading-dc9d1f53c954094963913de4809896cc\">\n#top .av-special-heading.av-av_heading-dc9d1f53c954094963913de4809896cc{\nmargin:0 0 10px 0;\npadding-bottom:4px;\n}\nbody .av-special-heading.av-av_heading-dc9d1f53c954094963913de4809896cc .av-special-heading-tag .heading-char{\nfont-size:25px;\n}\n.av-special-heading.av-av_heading-dc9d1f53c954094963913de4809896cc .av-subheading{\nfont-size:15px;\n}\n<\/style>\n<div  class='av-special-heading av-av_heading-dc9d1f53c954094963913de4809896cc av-special-heading-h2  avia-builder-el-1  el_after_av_layerslider  el_before_av_hr  avia-builder-el-first'><h2 class='av-special-heading-tag'  itemprop=\"headline\"  >THESE : DUONG T.Q \u2013 Calcul des r\u00e9sistances thermiques d\u2019interface par dynamique mol\u00e9culaire ab initio <\/h2><div class=\"special-heading-border\"><div class=\"special-heading-inner-border\"><\/div><\/div><\/div>\n\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-18u73nj-dad6a947580930e400fc42ba200e80f1\">\n#top .hr.av-18u73nj-dad6a947580930e400fc42ba200e80f1{\nmargin-top:5px;\nmargin-bottom:5px;\n}\n.hr.av-18u73nj-dad6a947580930e400fc42ba200e80f1 .hr-inner{\nwidth:100%;\n}\n<\/style>\n<div  class='hr av-18u73nj-dad6a947580930e400fc42ba200e80f1 hr-custom  avia-builder-el-2  el_after_av_heading  el_before_av_textblock  hr-left hr-icon-no'><span class='hr-inner inner-border-av-border-thin'><span class=\"hr-inner-style\"><\/span><\/span><\/div>\n<section  class='av_textblock_section av-jriy64i8-2f4600354c0449b610997916bbd9b6bc'   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/BlogPosting\" itemprop=\"blogPost\" ><div class='avia_textblock'  itemprop=\"text\" >\n<style type=\"text\/css\" data-created_by=\"avia_inline_auto\" id=\"style-css-av-13ewzjw-68e036126b913e5028f77311dc66b825\">\n.av_font_icon.av-13ewzjw-68e036126b913e5028f77311dc66b825{\ncolor:#bfbfbf;\nborder-color:#bfbfbf;\n}\n.av_font_icon.av-13ewzjw-68e036126b913e5028f77311dc66b825 .av-icon-char{\nfont-size:60px;\nline-height:60px;\n}\n<\/style>\n<span  class='av_font_icon av-13ewzjw-68e036126b913e5028f77311dc66b825 avia_animate_when_visible av-icon-style- avia-icon-pos-left avia-icon-animate'><span class='av-icon-char' aria-hidden='true' data-av_icon='\ue8c9' data-av_iconfont='entypo-fontello' ><\/span><\/span>\n<p><strong>DUONG T.Q.<br \/>\n<\/strong><\/p>\n<p>Soutenance : 5 Mai 2022<\/p>\n<p><strong><br \/>\n<\/strong>Th\u00e8se de doctorat en Electronique, micro\u00e9lectronique, nano\u00e9lectronique et micro-ondes, Universit\u00e9 de Lille, ENGSYS Sciences de l\u2019ing\u00e9nierie et des syst\u00e8mes.<\/p>\n<\/div><\/section>\n<section  class='av_textblock_section av-jtefqx33-628129dba2299b2ecd65ebfc92eac29d'   itemscope=\"itemscope\" itemtype=\"https:\/\/schema.org\/BlogPosting\" itemprop=\"blogPost\" ><div class='avia_textblock'  itemprop=\"text\" ><div  class='hr av-kjh3zw-4dff888f744b728a1aca9b3a0971493a hr-default  avia-builder-el-6  avia-builder-el-no-sibling'><span class='hr-inner'><span class=\"hr-inner-style\"><\/span><\/span><\/div>\n<h5>Summary:<\/h5>\n<p>La compr\u00e9hension des m\u00e9canismes de transport thermique dans les nanostructures et les nanomat\u00e9riaux est primordiale pour optimiser leur utilisation dans les nano-dispositifs. En effet, les comportements et la fiabilit\u00e9 de ces nano-dispositifs d\u00e9pendent fortement de la fa\u00e7on dont les syst\u00e8mes dissipent la chaleur. De plus, les interfaces sont des \u00e9l\u00e9ments pr\u00e9pond\u00e9rants dans la dissipation thermique. Dans ce travail, des simulations \u00e0 l\u2019\u00e9chelle atomique sont r\u00e9alis\u00e9es pour d\u00e9terminer les r\u00e9sistances thermiques d\u2019interfaces. La m\u00e9thode utilis\u00e9e est la dynamique mol\u00e9culaire ab initio, selon l\u2019approche Car-Parrinello. Les propri\u00e9t\u00e9s thermiques sont d\u00e9termin\u00e9es en appliquant la m\u00e9thode AEMD (Approach-to-Equilibrium Molecular Dynamics). L\u2019AEMD est bas\u00e9e sur l\u2019\u00e9tude de transitoires de chaleur, ce qui permet de r\u00e9duire les co\u00fbts de calcul et de pouvoir utiliser la dynamique mol\u00e9culaire ab initio. Dans ce travail, je commencerai par pr\u00e9senter les m\u00e9thodes que j\u2019ai utilis\u00e9es, c\u2019est-\u00e0-dire la dynamique mol\u00e9culaire de Car-Parrinello et la m\u00e9thode AEMD. Ensuite, je pr\u00e9senterai une premi\u00e8re application de cette combinaison au calcul de la r\u00e9sistance thermique d\u2019une couche mol\u00e9culaire entre deux r\u00e9servoirs de chaleur. Les r\u00e9sultats obtenus sont confront\u00e9s \u00e0 une exp\u00e9rience de caract\u00e9risation thermique par sonde locale. L\u2019AEMD sera ensuite appliqu\u00e9e pour calculer la conductivit\u00e9 thermique du SiO2 amorphe. Cette \u00e9tude me servira par ailleurs dans la derni\u00e8re \u00e9tape de mon travail qui consiste \u00e0 calculer la la r\u00e9sistance thermique de l\u2019interface abrupte entre le Ge2Sb2Te5 amorphe et le SiO2 amorphe. Un excellent accord avec la mesure permet de mettre en avant la pr\u00e9dictivit\u00e9 quantitative de l\u2019approche de simulation utilis\u00e9e.<\/p>\n<h5>Abstract:<\/h5>\n<p>Understanding the thermal transport mechanisms in nanostructures and nanomaterials is paramount to optimize their use in nano devices. Indeed, the behaviors and reliability of these nano devices strongly depend on the way the systems dissipate heat. Moreover, interfaces are preponderant elements in thermal dissipation. In this work, atomic scale simulations are performed to determine the thermal resistances of interfaces. The method used is ab initio molecular dynamics, according to the Car-Parrinello approach. The thermal properties are determined by applying the AEMD (Approach-to-Equilibrium Molecular Dynamics) method. AEMD is based on the study of heat transients, which allows to reduce the computational costs and to use ab initio molecular dynamics. In this work, I will first present the methods I used, i.e. the Car-Parrinello molecular dynamics and the AEMD method. Then, I will present a first application of this combination to the calculation of the thermal resistance of a molecular layer between two heat reservoirs. The results obtained are compared with a local probe thermal characterization experiment. The AEMD will then be applied to calculate the thermal conductivity of amorphous SiO2. This study will also be used in the last step of my work which consists in calculating the thermal resistance of the abrupt interface between amorphous Ge2Sb2Te5 and amorphous SiO2. An excellent agreement with the measurement allows to highlight the quantitative predictivity of the simulation approach used.<\/p>\n<\/div><\/section>","protected":false},"excerpt":{"rendered":"","protected":false},"author":20,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[316],"tags":[],"class_list":["post-55327","post","type-post","status-publish","format-standard","hentry","category-theses-2022"],"_links":{"self":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts\/55327","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/users\/20"}],"replies":[{"embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/comments?post=55327"}],"version-history":[{"count":0,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/posts\/55327\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/media?parent=55327"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/categories?post=55327"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.iemn.fr\/en\/wp-json\/wp\/v2\/tags?post=55327"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}