{"id":70,"date":"2022-01-21T04:24:59","date_gmt":"2022-01-21T04:24:59","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=70"},"modified":"2025-11-25T21:44:01","modified_gmt":"2025-11-25T12:44:01","slug":"li-diffusion-in-li10gep2s12-sulfide-solid-electrolyte","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/li-diffusion-in-li10gep2s12-sulfide-solid-electrolyte\/","title":{"rendered":"\u786b\u5316\u7269\u56fa\u4f53\u96fb\u89e3\u8cea\u4e2d\u306eLi\u62e1\u6563"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u30a4\u30aa\u30f3\u3092\u901a\u3059\u56fa\u4f53\u96fb\u89e3\u8cea\u306f\u53e4\u304f\u304b\u3089\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u304c\u3001\u904e\u53bb10\u5e74\u7a0b\u3067\u76ee\u899a\u307e\u3057\u3044\u767a\u5c55\u3092\u9042\u3052\u3066\u304d\u307e\u3057\u305f\u3002\u7279\u306b\u786b\u5316\u7269\u7cfb\u306e\u56fa\u4f53\u96fb\u89e3\u8cea\u306f\u30a4\u30aa\u30f3\u4f1d\u5c0e\u5ea6\u304c\u98db\u8e8d\u7684\u306b\u5411\u4e0a\u3057\u3001\u5168\u56fa\u4f53\u306e\u30ea\u30c1\u30a6\u30e0\u30a4\u30aa\u30f3\u96fb\u6c60\u3078\u306e\u5fdc\u7528\u304c\u671f\u5f85\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>Li<sub>10<\/sub>GeP<sub>2<\/sub>S<sub>12<\/sub>\uff08LGPS\uff09\u306f\u305d\u306e\u4e2d\u3067\u3082\u6700\u3082\u9ad8\u3044Li-ion\u4f1d\u5c0e\u5ea6\u3092\u793a\u3059\u90e8\u985e\u306b\u5c5e\u3057\u3001\u305d\u306e\u7279\u5fb4\u7684\u306a\u7d50\u6676\u69cb\u9020\u304c\u91cd\u8981\u306a\u3053\u3068\u304c\u5206\u304b\u3063\u3066\u304d\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>\u4eca\u56de\u306fMatlantis\u3092\u4f7f\u3063\u3066LGPS\u4e2d\u3067\u306e\u30ea\u30c1\u30a6\u30e0\u30a4\u30aa\u30f3\u62e1\u6563\u4fc2\u6570\u3092\u5206\u5b50\u52d5\u529b\u5b66\u8a08\u7b97\u306b\u3088\u308a\u6c42\u3081\u3066\u307f\u307e\u3059\u3002<\/p>\n<p>\u672c\u8a08\u7b97\u4e8b\u4f8b\u306e\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u306fmatlantis-contrib\u4e0a\u3067\u516c\u958b\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n<ul>\n<li><a href=\"https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/tree\/main\/matlantis_contrib_examples\/MD_Li_diffusion_in_LGPS\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/tree\/main\/matlantis_contrib_examples\/MD_Li_diffusion_in_LGPS<\/a><\/li>\n<\/ul>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c4_img1.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p>\u3053\u3053\u3067\u306fLGPS\u306e\u7d50\u6676\u69cb\u9020\u306e\u6700\u9069\u5316\u3092\u884c\u3044\u3001Li\u306e\u62e1\u6563\u4fc2\u6570\u3092\u7b97\u51fa\u3057\u307e\u3059\u3002<\/p>\n<p>LGPS\u306e\u7d50\u6676\u69cb\u9020\u306f\u539f\u8ad6\u6587[1]\u3082\u3057\u304f\u306fMaterials Project[2]\u304b\u3089\u53d6\u5f97\u53ef\u80fd\u3067\u3059\u3002\u53d6\u5f97\u3057\u305f\u69cb\u9020\u3092\u30d9\u30fc\u30b9\u306b\u3001\u69cb\u9020\u6700\u9069\u5316\u306b\u3088\u308a\u518d\u73fe\u6027\u3092\u78ba\u8a8d\u3057\u305f\u3046\u3048\u3067\u30ea\u30c1\u30a6\u30e0\u30a4\u30aa\u30f3\u306e\u6319\u52d5\u3092\u5206\u5b50\u52d5\u529b\u5b66\u3067\u89e3\u6790\u3057\u3066\u3044\u304d\u307e\u3059\u3002<\/p>\n<p>\u69cb\u9020\u6700\u9069\u5316\u304c\u5b8c\u4e86\u3057\u305f\u69cb\u9020\u306b\u5bfe\u3057MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u884c\u3057\u3066\u3044\u304d\u307e\u3059\u3002\u4eca\u56de\u306fNVT ensemble\u3092\u63a1\u7528\u3059\u308b\u305f\u3081Langevin dynamics\u3092\u5b9f\u884c\u3057\u307e\u3059\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c4_img2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-horizonimage\">\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-image\">\n\t  <figure>\n\t  \t<img decoding=\"async\" class=\"gif\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c4_img3.png\" alt=\"image\">\n\t  <\/figure>\n\t  <figure>\n\t  \t<img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c4_img4.png\" alt=\"image\">\n\t  <\/figure>\n\t<\/div>\n\t<div class=\"calculation-horizonimage-texts\">\n\t  <p>MD\u306e\u7d50\u679c\u304b\u3089\u30ea\u30c1\u30a6\u30e0\u30a4\u30aa\u30f3\u306e\u5e73\u5747\u4e8c\u4e57\u8ddd\u96e2\u3092\u30d7\u30ed\u30c3\u30c8\u3057\u3066\u307f\u305f\u3068\u3053\u308d\u3001Z\u65b9\u5411\u306eMSD\u304c\u7a81\u51fa\u3057\u3066\u4f38\u3073\u3066\u3044\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3067\u304d\u307e\u3059\u3002LGPS\u3067\u306fc\u8ef8\u65b9\u5411\uff08=z\u8ef8\u65b9\u5411\uff09\u3078\u306e\u62e1\u6563\u304c\u6700\u3082\u9855\u8457\u3067\u3001\u305d\u308c\u3068\u5782\u76f4\u65b9\u5411\u3067\u3042\u308bXY\u5e73\u9762\u4e0a\u3067\u306e\u62e1\u6563\u306f\u9650\u5b9a\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u307e\u3059\u3002MSD\u306e\u30d7\u30ed\u30c3\u30c8\u306f\u305d\u306e\u3088\u3046\u306a\u7279\u5fb4\u3092\u660e\u78ba\u306b\u8868\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n<p>\u5f97\u3089\u308c\u305fMSD\u304b\u3089\u62e1\u6563\u4fc2\u6570\u3092\u6c42\u3081\u30d7\u30ed\u30c3\u30c8\u3057\u3066\u307f\u307e\u3057\u305f\u3002\u6587\u732e\u306eDFT\u306e\u5024\u3068\u6bd4\u8f03\u3057\u3066\u3082\u975e\u5e38\u306b\u3088\u304f\u5408\u3063\u3066\u304a\u308a\u3001\u6574\u5408\u6027\u306e\u9ad8\u3044\u7d50\u679c\u304c\u5f97\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u6d3b\u6027\u5316Energy\u306b\u95a2\u3057\u3066\u3082\u6587\u732e\u306eDFT\u306e\u5024\u3001\u304a\u3088\u3073\u5b9f\u9a13\u5024\u3068\u3088\u304f\u4e00\u81f4\u3057\u3066\u3044\u307e\u3059\u3002[3-4]<\/p>\n<p>\u5f93\u6765\u306eDFT\u3067\u306f\u975e\u5e38\u306b\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u9ad8\u3044\u305f\u3081\u9ad8\u6e29\u3067\u884c\u3046\u5fc5\u8981\u304c\u3042\u3063\u305fMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3082NNP\u3092\u7528\u3044\u308b\u3068\u3088\u308a\u4f4e\u6e29\u5074\u3067\u5b9f\u884c\u3059\u308b\u3053\u3068\u304c\u53ef\u80fd\u306b\u306a\u308a\u3001\u5b9f\u9a13\u30c7\u30fc\u30bf\u3068\u306e\u6574\u5408\u6027\u3082\u9ad8\u3044\u3053\u3068\u304c\u78ba\u8a8d\u51fa\u6765\u307e\u3057\u305f\u3002<\/p>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u6761\u4ef6<\/h2>\n\t\t<p><\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2022\/01\/c4_img5.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\">References<\/h2>\n\n\n<small>[1] N. Kamaya, et. al., Nature Mater 10, 682\u2013686 (2011).<\/small>\n\n<small><a href=\"https:\/\/www.nature.com\/articles\/nmat3066\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.nature.com\/articles\/nmat3066<\/a><\/small>\n\n<small>[2] <a href=\"https:\/\/materialsproject.org\/\" target=\"_blank\" rel=\"nofollow noopener\">https:\/\/materialsproject.org\/<\/a><\/small>\n\n<small>[3] Mo et al. Chem.Mater. (2012) 24, 15-17<\/small>\n\n<small><a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/cm203303y\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/pubs.acs.org\/doi\/10.1021\/cm203303y<\/a><\/small>\n\n<small>[4] Y. Kato, et. al. Nat. Energy 1, 16030.<\/small>\n\n<small><a href=\"https:\/\/www.nature.com\/articles\/nenergy201630\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.nature.com\/articles\/nenergy201630<\/a><\/small>\n\n\n<p><\/p>\n","protected":false},"featured_media":65,"template":"","meta":{"_acf_changed":false},"calculation_category":[10],"class_list":["post-70","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-batteries"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/70","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/65"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=70"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=70"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}