{"id":1960,"date":"2024-04-25T13:56:30","date_gmt":"2024-04-25T04:56:30","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=1960"},"modified":"2025-11-17T11:06:40","modified_gmt":"2025-11-17T02:06:40","slug":"elastic-constant-calculation","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/elastic-constant-calculation\/","title":{"rendered":"\u5f3e\u6027\u5b9a\u6570\u8a08\u7b97\u306b\u3088\u308b\u5206\u5b50\u7d50\u6676\u306e\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0"},"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>\u5f3e\u6027\u5b9a\u6570\u30c6\u30f3\u30bd\u30eb\u306f\u3001\u6750\u6599\u306e\u5f3e\u6027\u6319\u52d5\u3092\u7279\u5fb4\u4ed8\u3051\u308b\u91cd\u8981\u306a\u91cf\u3067\u3042\u308b\u3002\u5f3e\u6027\u5b9a\u6570\u30c6\u30f3\u30bd\u30eb\u306e\u6210\u5206\u304c\u5206\u304b\u308c\u3070\u3001\u7a2e\u3005\u306e\u6a5f\u68b0\u7684\u7279\u6027\u3092\u8a08\u7b97\u3067\u304d\u308b\u3002\u5b9f\u7528\u4e0a\u91cd\u8981\u306a\u91cf\u306e\uff11\u3064\u3068\u3057\u3066\u3001\u6750\u6599\u306e\u5f3e\u6027\u5909\u5f62\u306b\u5bfe\u3059\u308b\u62b5\u6297\u529b\u3092\u793a\u3059\u5f3e\u6027\u7387\u304c\u3042\u308b\u3002\u4f8b\u3048\u3070\u3001\u9ad8\u3044\u6a5f\u68b0\u7684\u5fdc\u529b\u3092\u53d7\u3051\u308b\u4eba\u5de5\u69cb\u9020\u7269\u306b\u306f\u3001\u901a\u5e38\u6570\u5341\u304b\u3089\u6570\u767eGPa\u306e\u5927\u304d\u306a\u5f3e\u6027\u7387\u3092\u6301\u3064\u6750\u6599\u304c\u5fc5\u8981\u3067\u3042\u308b\u3002\u4e00\u65b9\u3001\u751f\u4f53\u9069\u5408\u7528\u9014\u306e\u6750\u6599\u306f\u9ad8\u5206\u5b50\u3067\u3042\u308b\u3053\u3068\u304c\u591a\u304f\u3001\u6570MPa\u304b\u3089\u6570\u767eMPa\u306e\u5f3e\u6027\u7387\u3092\u793a\u3059\u3002<br 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\/>\n\u3053\u306e\u7814\u7a76\u3067\u306f\u3001\u5206\u5b50\u7d50\u6676\u306e\u5f3e\u6027\u5b9a\u6570\u8a08\u7b97\u306b\u3064\u3044\u3066NNP\u306e\u6709\u52b9\u6027\u3092\u691c\u8a3c\u3057\u305f[1]\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\/2024\/04\/image1-1.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>\u6700\u521d\u306b\u3001NNP\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u3092\u884c\u3063\u305f\u3002\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u306b\u306f\u6587\u732e [2]\u306b\u3042\u308b\u4ee5\u4e0b\u306e\u30c7\u30fc\u30bf\u3092\u7528\u3044\u305f\uff1a80\u7a2e\u306e\u5316\u5408\u7269\u306b\u5bfe\u3059\u308b123\u306e\u5f3e\u6027\u30c6\u30f3\u30bd\u30eb\u306e\u5b9f\u9a13\u5024\u300144\u7a2e\u306e\u5316\u5408\u7269\u306b\u5bfe\u3059\u308bHartree\u2013Fock\u6cd5(S-HF-3c)\u306e\u8a08\u7b97\u5024\u3001\u304a\u3088\u3073\u300111\u7a2e\u306e\u5316\u5408\u7269\u306b\u5bfe\u3059\u308bDFT-D\u306e\u8a08\u7b97\u5024\u3002S-HF-3c\u306e\u30c7\u30fc\u30bf\u306b\u3042\u308b\u5316\u5408\u7269\u306b\u3064\u3044\u3066\u3001PFP (v4.0.0), CHGNet (v0.2.0)[3] \u3092\u7528\u3044\u3066\u4f53\u7a4d\u3001\u304a\u3088\u3073\u3001\u5f3e\u6027\u30c6\u30f3\u30bd\u30eb\u3092\u8a08\u7b97\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u3001PFP\u306e\u7cbe\u5ea6\u306fHF\u3084CHGNet\u3088\u308a\u3082\u9ad8\u304f\u3001DFT\u306e\u7d50\u679c\u3068\u540c\u7a0b\u5ea6\u3067\u3042\u3063\u305f\u3002<br 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src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/image2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\"> \u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b <\/h2>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<p> \u30e4\u30f3\u30b0\u7387\u306e\u8a08\u7b97\u5024\u306f\u5b9f\u9a13\u306b\u304a\u3051\u308b\u304a\u304a\u3088\u305d\u306e\u50be\u5411\u3092\u518d\u73fe\u3057\u305f\u30024\u3064\u306e\u6750\u6599(pABA, pNBA, STZ, and FEB)\u306b\u3064\u3044\u3066\u5b9f\u9a13\u306b\u304a\u3051\u308b\u7d50\u6676\u591a\u5f62\u306e\u50be\u5411\u3092\u518d\u73fe\u3057\u305f\u3002\u4e00\u65b9\u3001\u4ed6\u306e\u6750\u6599\u306b\u3064\u3044\u3066\u306f\u591a\u5f62\u306e\u9055\u3044\u3092\u8868\u73fe\u3067\u304d\u306a\u3044(FAM\u3001CCM)\u3001\u3082\u3057\u304f\u306f\u3001\u5b9f\u9a13\u3068\u9006\u306e\u50be\u5411 (FIA, FEL)\u3092\u793a\u3057\u305f\u3002\u305f\u3060\u3057\u3001\u30ca\u30ce\u30a4\u30f3\u30c7\u30f3\u30c6\u30fc\u30b7\u30e7\u30f3\u306e\u5b9f\u9a13\u306b\u3064\u3044\u3066\u3082\u3001\u771f\u306e\u5024\u306b\u5bfe\u3057\u3066\u6e2c\u5b9a\u6761\u4ef6\u306b\u4f9d\u5b58\u3057\u305f\u8aa4\u5dee\u304c\u542b\u307e\u308c\u308b\u3002\u69cb\u9020\u3068\u30e4\u30f3\u30b0\u7387\u306e\u95a2\u4fc2\u306b\u7740\u76ee\u3059\u308b\u3068\u3001\u5206\u5b50\u6027\u7d50\u6676\u306e\u5f3e\u6027\u7279\u6027\u306f\u5206\u5b50\u9593\u306e\u6c34\u7d20\u7d50\u5408\u306b\u4f9d\u5b58\u3059\u308b\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u3044\u308b\u3002PFP\u306e\u8a08\u7b97\u5024\u306f\u5b9f\u9a13\u5024\u3068\u5b8c\u5168\u306b\u306f\u4e00\u81f4\u3057\u306a\u304b\u3063\u305f\u3082\u306e\u306e\u3001\u7d50\u6676\u69cb\u9020\u4e2d\u306e\u6c34\u7d20\u7d50\u5408\u3068\u30e4\u30f3\u30b0\u7387\u306e\u50be\u5411\u3092\u518d\u73fe\u3057\u3066\u304a\u308a\u3001NNP\u306f\u5f3e\u6027\u5b9a\u6570\u306e\u4e88\u6e2c\u306b\u6709\u52b9\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u308b\u3002<br>\u307e\u305f\u3001NNP\u3092\u7528\u3044\u3066\u4f4e\u30e4\u30f3\u30b0\u7387\u3001\u304a\u3088\u3073\u3001\u9ad8\u30e4\u30f3\u30b0\u7387\u306e\u5206\u5b50\u7d50\u6676\u306b\u3064\u3044\u3066\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u3092\u884c\u3063\u305f\u3002Cambridge Structure Database (CSD)\u304b\u3089\u30e9\u30f3\u30c0\u30e0\u306b5,000\u500b\u306e\u7d50\u6676\u69cb\u9020\u3092\u9078\u3073\u3001\u30e4\u30f3\u30b0\u7387\u3092\u8a08\u7b97\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u3001\u5f93\u6765\u77e5\u3089\u308c\u3066\u3044\u308b\u3082\u306e\u3088\u308a\u3082\u30e4\u30f3\u30b0\u7387\u306e\u9ad8\u3044\u5206\u5b50\u7d50\u6676\u304c\u5f97\u3089\u308c\u305f\u3002\u3053\u306e\u7d50\u679c\u306f\u3001PFP\u304c\u6709\u6a5f\u7d50\u6676\u306e\u6750\u6599\u63a2\u7d22\u306b\u6709\u7528\u3067\u3042\u308b\u3053\u3068\u3092\u793a\u3059\u3002 <\/p>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"665\" height=\"387\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/05\/image3-2.png\" alt=\"\" class=\"wp-image-2110\"\/><\/figure>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"821\" height=\"404\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/image4-1.png\" alt=\"\" class=\"wp-image-2109\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u6761\u4ef6<\/h2>\n\n\n\n<figure class=\"wp-block-image aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"392\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/04\/\u753b\u50cf6-3-1024x392.png\" alt=\"\" class=\"wp-image-1970\"\/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] T. Taniguchi, CrystEngComm, 2024, 26, 631<\/small>\n\n<small>[2] P. R. Spackman et al., Angew. Chem., 2022, 61, e202110716.<\/small>\n\n<small>[3] CHGNet. https:\/\/chgnet.lbl.gov\/<\/small>\n\n<small>[4] B. P. Gabriele et al., CrystEngComm, 2021, 23, 2027\u20132033.<\/small>\n\n\n<h2 class=\"wp-block-heading\">\u4e8b\u4f8b\u63d0\u4f9b\u8005\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb<\/h2>\n\n\n\n<!-- \u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n          <div class=\"company-profile\">\n            <div class=\"company-profile__content\">\n              <h2 class=\"company-profile__name\">\u65e9\u7a32\u7530\u5927\u5b66 \u30c7\u30fc\u30bf\u79d1\u5b66\u30bb\u30f3\u30bf\u30fc<\/h2>\n            <\/div>\n            <div class=\"company-profile__media\">\n              <img decoding=\"async\" src=\"\/wp-content\/uploads\/2022\/06\/W.png\" alt=\"\u4f01\u696d\u30ed\u30b4\">\n            <\/div>\n          <\/div>\n          <!-- \u3053\u3053\u307e\u3067\u3000\u30d7\u30ed\u30d5\u30a3\u30fc\u30eb\u7d39\u4ecb -->\n","protected":false},"featured_media":2137,"template":"","meta":{"_acf_changed":false},"calculation_category":[147],"class_list":["post-1960","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-molecular-crystals"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/1960","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\/2137"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=1960"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=1960"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}