{"id":99,"date":"2021-09-02T03:59:49","date_gmt":"2021-09-01T19:59:49","guid":{"rendered":"http:\/\/49.235.202.190\/?p=99"},"modified":"2021-09-02T17:45:49","modified_gmt":"2021-09-02T09:45:49","slug":"molecular-dynamics-simulation-of-crystal-structure-and-heat-capacity-in-perovskite-type-molybdates-srmoo3-and-bamoo3","status":"publish","type":"post","link":"https:\/\/shuaiwang.cc\/?p=99","title":{"rendered":"\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97SrMoO3 and BaMoO3\u7684\u6676\u4f53\u53ca\u70ed\u529b\u5b66\u53c2\u6570"},"content":{"rendered":"\n<p>Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3<\/p>\n\n\n\n<p>\u672c\u9879\u5de5\u4f5c\u4e0eTU Darmstadt\u5316\u5b66\u7cfb\u7684Albert\u8bfe\u9898\u7ec4\u5408\u4f5c\uff0c\u7814\u7a76\u4e86SMO\u548cBMO\u7684\u6676\u683c\u5e38\u6570\u4ee5\u53ca\u70ed\u529b\u5b66\u53c2\u6570\uff08\u6bd4\u70ed\u5bb9\uff09\u3002<\/p>\n\n\n\n<p>\u8bb0\u5f97\u4e4b\u524d\u5728\u6d1b\u6851\u53c2\u52a0ISAF\u7684\u65f6\u5019\u9047\u5230\u67d0\u4f4d\u505aXRD\u7684\u8001\u6559\u6388\uff0c\u4ed6\u544a\u8bc9\u6211\u73b0\u5728\u4e13\u5fc3\u5206\u6790\u67d0\u4e9b\u4f53\u7cfb\u7684\u57fa\u7840\u53c2\u6570\u7684\u5de5\u4f5c\u8d8a\u6765\u8d8a\u5c11\u3002\u4e00\u65b9\u9762\u662f\u56e0\u4e3a\u5de5\u4f5c\u672c\u8eab\u5f88trivial\uff0c\u53e6\u4e00\u65b9\u9762\u662f\u8fd9\u7c7b\u6587\u7ae0\u5f88\u96be\u53d1\u5728\u6709\u5f71\u54cd\u529b\u7684\u6742\u5fd7\u4e0a\uff0c\u4f46\u662f\u8fd9\u9879\u5de5\u4f5c\u53c8\u5f88\u6709\u7528\u3002\u603b\u4f53\u6765\u8bf4\u5c5e\u4e8e\u5403\u529b\u4e0d\u8ba8\u597d\u7684\u4e8b\u60c5\uff0c\u5f88\u5c11\u6709\u4eba\u613f\u610f\u53bb\u505a\u3002\u5927\u6982\u8fd9\u9879\u5de5\u4f5c\u5c5e\u4e8e\u4ed6\u63d0\u53ca\u7684\u90a3\u79cd\u8303\u7574\u3002<\/p>\n\n\n\n<p>\u8fd9\u9879\u5de5\u4f5c\u7684idea\u5176\u5b9e\u5f88\u7b80\u5355\u3002\u6211\u4eec\u9694\u58c1Alff\u7ec4\u5341\u51e0\u5e74\u4e00\u76f4\u5728\u7528PLD\u3001BME\u751f\u957f\u91d1\u5c5e\u6c27\u5316\u7269\u8584\u819c\u3002\u4e00\u822c\u6765\u8bf4\u901a\u8fc7PLD\u548cBME\u751f\u5e38\u9a7b\u6765\u7684\u8584\u819c\u4e0d\u4f1a\u5f88\u539a\u3002\u56e0\u4e3a\u968f\u7740\u6676\u4f53\u7684\u751f\u957f\uff0c\u4e0d\u53ef\u907f\u514d\u5730\u4f1a\u5b58\u5728\u7f3a\u9677\uff0c\u6b64\u5916\u57fa\u4f53\u4e0e\u8584\u819c\u7684\u6676\u683c\u53c2\u6570\u4e5f\u6709\u6240\u533a\u522b\u4f1a\u4ea7\u751fmisfit strain\u3002\u800c\u4ed6\u4eec\u8bfe\u9898\u7ec4\u7684\u7edd\u6d3b\u662f\uff0c\u4ed6\u4eec\u957f\u51fa\u7684\u94bc\u57fa\u9499\u949b\u77ff\u91d1\u5c5e\u6c27\u5316\u7269\u8584\u819c\u7279\u522b\u539a\uff0c\u53ef\u4ee5\u8fbe\u523050\u5fae\u7c73\u4ee5\u4e0a\uff08\u53c2\u89c1P. Salg et al. APL applied. 2019\uff09\uff0c\u4f46\u662f\u5176\u4e2d\u7684\u539f\u7406\u5e76\u6ca1\u6709\u7814\u7a76\u7684\u5f88\u6df1\u5165\u3002\u60f3\u7814\u7a76\u6e05\u695a\u8fd9\u4e9b\uff0c\u7b2c\u4e00\u6b65\u662f\u5bf9\u8fd9\u4e9b\u6c27\u5316\u7269\u6676\u4f53\u7684\u57fa\u672c\u7269\u7406\u53c2\u6570\u8fdb\u884c\u6d4b\u5b9a\uff0c\u9996\u5148\u662f\u6676\u683c\u5e38\u6570\u3002\u4f46\u662f\u7ecf\u8fc7\u4e00\u756a\u6587\u732e\u8c03\u7814\uff0c\u6211\u4eec\u53d1\u73b0\uff0c\u5728\u4e0d\u591a\u7684SMO\u548cBMO\u6676\u683c\u5e38\u6570\u6d4b\u5b9a\u7684\u6587\u732e\u4e2d\uff0c\u4e0d\u540c\u7ec4\u505a\u7684\u7ed3\u679c\u6709\u6240\u5dee\u522b\uff1a<\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n\n\n\n<div data-wp-interactive=\"core\/file\" class=\"wp-block-file\"><object data-wp-bind--hidden=\"!state.hasPdfPreview\" hidden class=\"wp-block-file__embed\" data=\"http:\/\/49.235.202.190\/wp-content\/uploads\/2021\/09\/1-s2.0-S0927025621003360-main.pdf\" type=\"application\/pdf\" style=\"width:100%;height:600px\" aria-label=\"\u5d4c\u5165 Embed of 1-s2.0-S0927025621003360-main.\"><\/object><a href=\"http:\/\/49.235.202.190\/wp-content\/uploads\/2021\/09\/1-s2.0-S0927025621003360-main.pdf\">1-s2.0-S0927025621003360-main<\/a><a href=\"http:\/\/49.235.202.190\/wp-content\/uploads\/2021\/09\/1-s2.0-S0927025621003360-main.pdf\" class=\"wp-block-file__button\" download>Download<\/a><\/div>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>Molecular dynamics simulation of crystal structure and  &hellip; <\/p>\n<p class=\"link-more\"><a href=\"https:\/\/shuaiwang.cc\/?p=99\" class=\"more-link\">\u7ee7\u7eed\u9605\u8bfb<span class=\"screen-reader-text\">\u201c\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97SrMoO3 and BaMoO3\u7684\u6676\u4f53\u53ca\u70ed\u529b\u5b66\u53c2\u6570\u201d<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[9],"tags":[],"class_list":["post-99","post","type-post","status-publish","format-standard","hentry","category-9","entry"],"_links":{"self":[{"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/posts\/99","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=99"}],"version-history":[{"count":3,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/posts\/99\/revisions"}],"predecessor-version":[{"id":147,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=\/wp\/v2\/posts\/99\/revisions\/147"}],"wp:attachment":[{"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=99"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=99"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/shuaiwang.cc\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=99"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}