{"id":4676,"date":"2025-06-19T13:31:27","date_gmt":"2025-06-19T04:31:27","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=calculation&#038;p=4676"},"modified":"2025-12-16T18:03:05","modified_gmt":"2025-12-16T09:03:05","slug":"sio2-dry-etching-simulation-using-lightpfp","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/sio2-dry-etching-simulation-using-lightpfp\/","title":{"rendered":"LightPFP\u3092\u7528\u3044\u305fSiO\u2082\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\n\n\n<p>\u534a\u5c0e\u4f53\u88fd\u9020\u30d7\u30ed\u30bb\u30b9\u306b\u304a\u3044\u3066\u3001\u30b7\u30ea\u30b3\u30f3\u9178\u5316\u819c\uff08\u4ee5\u964dSiO<sub>2<\/sub>\u3068\u3057\u307e\u3059\u3001 \u30b7\u30ea\u30ab\u3001\u30b7\u30ea\u30b3\u30f3\u30c0\u30a4\u30aa\u30ad\u30b5\u30a4\u30c9\u3068\u3082\u547c\u3070\u308c\u307e\u3059\uff09\u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u306f\u5fae\u7d30\u52a0\u5de5\u306e\u57fa\u76e4\u6280\u8853\u3068\u3057\u3066\u91cd\u8981\u306a\u6280\u8853\u3067\u3059\u3002\u8fd1\u5e74\u3001\u96c6\u7a4d\u56de\u8def\u306e\u9ad8\u5ea6\u5316\u306b\u4f34\u3044\u3001\u3088\u308a\u7cbe\u5bc6\u306a\u30d1\u30bf\u30fc\u30cb\u30f3\u30b0\u3092\u5b9f\u73fe\u3059\u308b\u305f\u3081\u306b\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u304c\u4e0d\u53ef\u6b20\u3068\u306a\u308a\u3001\u6d3b\u767a\u306b\u7814\u7a76\u958b\u767a\u304c\u9032\u3081\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u306f\u3001\u30d7\u30e9\u30ba\u30de\u306a\u3069\u306e\u6d3b\u6027\u7a2e\u3092\u5229\u7528\u3059\u308b\u3053\u3068\u3067\u9ad8\u3044\u30a2\u30b9\u30da\u30af\u30c8\u6bd4\u3068\u9078\u629e\u6027\u3092\u4e21\u7acb\u3055\u305b\u3001\u53cd\u5fdc\u751f\u6210\u7269\u3092\u6c17\u4f53\u3068\u3057\u3066\u9664\u53bb\u3059\u308b\u3053\u3068\u3067\u30a8\u30c3\u30c1\u30f3\u30b0\u9762\u3092\u6e05\u6d44\u306b\u4fdd\u3061\u307e\u3059\u3002\u7279\u306b\u3001\u30d5\u30c3\u5316\u6c34\u7d20\uff08HF\uff09\u306a\u3069\u306e\u53cd\u5fdc\u6027\u304c\u9ad8\u3044\u30d5\u30c3\u7d20\u7cfb\u30ac\u30b9\u3092\u7528\u3044\u305f\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u306f\u3001SiO<sub>2<\/sub>\u3068\u53cd\u5fdc\u3057\u3066\u56db\u30d5\u30c3\u5316\u30b1\u30a4\u7d20\uff08SiF<sub>4<\/sub>\uff09\u306a\u3069\u306e\u63ee\u767a\u6027\u30ac\u30b9\u3092\u751f\u6210\u3059\u308b\u305f\u3081\u91cd\u8981\u306a\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30d7\u30ed\u30bb\u30b9\u3068\u3057\u3066\u7814\u7a76\u3055\u308c\u3066\u3044\u307e\u3059[1]\u3002\u3057\u304b\u3057\u306a\u304c\u3089\u3001\u30ca\u30ce\u30b9\u30b1\u30fc\u30eb\u3067\u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u904e\u7a0b\u3092\u5b9f\u9a13\u7684\u306b\u89b3\u5bdf\u3059\u308b\u3053\u3068\u306f\u56f0\u96e3\u3067\u3042\u308a\u3001\u539f\u5b50\u30ec\u30d9\u30eb\u3067\u306e\u7406\u89e3\u306f\u307e\u3060\u9650\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u672c\u7814\u7a76\u3067\u306f\u3001HF\u30ac\u30b9\u3092\u7528\u3044\u305fSiO<sub>2<\/sub>\u306e\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u3092\u518d\u73fe\u53ef\u80fd\u306aLightPFP\u30e2\u30c7\u30eb\u3092\u3001\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u3092\u7528\u3044\u3066\u4f5c\u6210\u3057\u307e\u3057\u305f\u3002LightPFP\u306e\u53cd\u5fdc\u7d4c\u8def\u89e3\u6790\u306e\u7d50\u679c\u306fDFT\u30ec\u30d9\u30eb\u306e\u7cbe\u5ea6\u3092\u793a\u3057\u3066\u304a\u308a\u3001\u3055\u3089\u306b\u3001\u5927\u898f\u6a21\u306a\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30d7\u30ed\u30bb\u30b9\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u30012 nm \u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u5b54\u3092\u5f62\u6210\u3059\u308b\u69d8\u5b50\u3092\u518d\u73fe\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u672c\u8a08\u7b97\u4e8b\u4f8b\u306e\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u306f\u3001<a href=\"https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/blob\/main\/matlantis_contrib_examples\/light_pfp_SiO2_HF_etching\/SiO2-HF-etching.ipynb\" data-type=\"link\" data-id=\"https:\/\/github.com\/matlantis-pfcc\/matlantis-contrib\/blob\/main\/matlantis_contrib_examples\/light_pfp_SiO2_HF_etching\/SiO2-HF-etching.ipynb\" rel=\"nofollow noopener\" target=\"_blank\">\u3053\u3061\u3089\u306ematlantis-contrib <\/a>\u4e0a\u3067\u516c\u958b\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1280\" height=\"720\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/2-1.gif\" alt=\"\" class=\"wp-image-4907\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">HF\u30ac\u30b9\u3092\u7528\u3044\u305fSiO2\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u306e\u5927\u898f\u6a21\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\n\n\n<p>\u8a08\u7b97\u306f\u4ee5\u4e0b\u306e\u624b\u9806\u3067\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002\u8a08\u7b97\u6761\u4ef6\u306e\u8a73\u7d30\u306f\u5225\u8868\u306b\u8a18\u8f09\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>\u30d5\u30a7\u30fc\u30ba1: LightPFP \u30e2\u30c7\u30eb\u306e\u69cb\u7bc9<\/strong><\/p>\n\n\n\n<div class=\"wp-block-group has-global-padding is-layout-constrained wp-block-group-is-layout-constrained\">\n<p>LightPFP\u30e2\u30c7\u30eb\u306f4\u6bb5\u968e\u3067\u69cb\u7bc9\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>1)\u521d\u671f\u69cb\u9020\u306e\u4f5c\u6210\uff1aSiO\u2082\u7d50\u6676\u3001SiO\u2082\u8868\u9762\u3001\u30a8\u30c3\u30c1\u30f3\u30b0\u30ac\u30b9\u3067\u3042\u308bHF\u3001\u304a\u3088\u3073\u3001\u30a8\u30c3\u30c1\u30f3\u30b0\u306b\u3088\u308a\u751f\u6210\u3055\u308c\u308b\u69d8\u3005\u306a\u30ac\u30b9\u5206\u5b50\uff08\u4f8b\uff1aSiF\u2084\uff09\u306e\u521d\u671f\u69cb\u9020\u3092\u4f5c\u6210\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>2)\u521d\u671f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u751f\u6210\uff1a \u5206\u5b50\u52d5\u529b\u5b66\uff08MD\uff09\u8a08\u7b97\u3092\u7528\u3044\u3066\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>3)\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u306b\u3088\u308b\u30c7\u30fc\u30bf\u53ce\u96c6\uff1a\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u6280\u8853\u3092\u7528\u3044\u3066\u3001\u52b9\u7387\u7684\u306b\u8ffd\u52a0\u306e\u8a13\u7df4\u30c7\u30fc\u30bf\u3092\u53ce\u96c6\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u30d7\u30ed\u30bb\u30b9\u3067\u306f\u3001\u30b9\u30e9\u30d6\u30b5\u30a4\u30ba\u3068HF\u5206\u5b50\u6570\u3092\u5909\u5316\u3055\u305b\u308b\u3053\u3068\u3067\u3001\u30a8\u30c3\u30c1\u30f3\u30b0\u6761\u4ef6\u306e\u8907\u96d1\u6027\u3092\u6bb5\u968e\u7684\u306b\u9ad8\u3081\u306a\u304c\u308915\u56de\u306e\u53cd\u5fa9\u3092\u884c\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>4)LightPFP \u30e2\u30c7\u30eb\u8a13\u7df4\uff1a\u6700\u7d42\u7684\u306aLightPFP\u30e2\u30c7\u30eb\u306f\u3001\u521d\u671f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3001\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u306b\u3088\u3063\u3066\u53ce\u96c6\u3057\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3001\u305d\u3057\u3066\u3001\u4e8b\u524d\u5b66\u7fd2\u30e2\u30c7\u30eb\u300cALL_ELEMENTS_SMALL_NN_6\u300d \u3092\u7d44\u307f\u5408\u308f\u305b\u3066\u69cb\u7bc9\u3057\u307e\u3057\u305f\u3002<\/p>\n<\/div>\n\n\n\n<p><strong>\u30d5\u30a7\u30fc\u30ba2: \u53cd\u5fdc\u7d4c\u8def\u89e3\u6790\uff08LightPFP\u30e2\u30c7\u30eb\u306e\u6027\u80fd\u8a55\u4fa1\uff09<\/strong><\/p>\n\n\n\n<p>\u30d5\u30a7\u30fc\u30ba2\u306f\u3001LightPFP\u30e2\u30c7\u30eb\u306e\u6027\u80fd\u3092\u8a55\u4fa1\u3059\u308b\u305f\u3081\u306b\u3001NEB\uff08Nudged Elastic Band\uff09\u8a08\u7b97\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002LightPFP\u304b\u3089\u5f97\u3089\u308c\u305f\u7d50\u679c\u306f\u3001PFP\u304a\u3088\u3073\u5148\u884c\u7814\u7a76[1]\u306e\u7d50\u679c\u3068\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002NEB\u8a08\u7b97\u306b\u304a\u3051\u308b\u59cb\u72b6\u614b\u306f\u3001SiO\u2082\u30af\u30e9\u30b9\u30bf\u30fc\uff08Si\u2084O\u2081\u2080H\u2084\uff09\u3068HF\u30ac\u30b9\u5206\u5b50\u3068\u3057\u3001\u7d42\u72b6\u614b\u306fSi\u8868\u9762\u306e\u9178\u7d20\u306b\u30d5\u30c3\u7d20\u304c\u5438\u7740\u3057\u3001H\u2082O\u5206\u5b50\u304c\u8131\u96e2\u3057\u305f\u72b6\u614b\u3068\u3057\u3066\u5b9a\u7fa9\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p><strong>\u30d5\u30a7\u30fc\u30ba3: \u5927\u898f\u6a21\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/strong><\/p>\n\n\n\n<p>\u30d5\u30a7\u30fc\u30ba3\u3067\u306f\u3001LightPFP\u30e2\u30c7\u30eb\u3092\u7528\u3044\u3066\u3001\u7d0472,000\u539f\u5b50\u304b\u3089\u306a\u308b\u5927\u898f\u6a21\u306aSiO\u2082\u30b9\u30e9\u30d6\u30e2\u30c7\u30eb\uff0810 nm\u00d710 nm\u00d710 nm\uff09\u306b\u5bfe\u3059\u308bHF\u30ac\u30b9\u306b\u3088\u308b\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u3001\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u304c40 eV\u306eHF\u30ac\u30b9\u5206\u5b501,000\u500b\u304c\u3001\u30b9\u30e9\u30d6\u8868\u9762\u306e2 nm \u00d7 2 nm \u306e\u9818\u57df\u306b\u7126\u70b9\u3092\u5408\u308f\u305b\u305f\u30d3\u30fc\u30e0\u3068\u3057\u3066\u7167\u5c04\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\n\n\n<p><strong>SiO<sub>2<\/sub>\u30af\u30e9\u30b9\u30bf\u30fc\u306b\u5bfe\u3059\u308bHF\u306e\u53cd\u5fdc\u7d4c\u8def\u89e3\u6790<\/strong><\/p>\n\n\n\n<p>SiO<sub>2<\/sub>\u30af\u30e9\u30b9\u30bf\u30fc\u306b\u5bfe\u3059\u308bHF\u306e\u53cd\u5fdc\u7d4c\u8def\u89e3\u6790\u306e\u7d50\u679c\u3001HF\u5206\u5b50\u304cSiO<sub>2<\/sub>\u8868\u9762\u306b\u5438\u7740\u3057\u3001Si-O\u7d50\u5408\u3092\u5207\u65ad\u3057\u3066Si-F\u7d50\u5408\u3092\u5f62\u6210\u3059\u308b\u69d8\u5b50\u304c\u78ba\u8a8d\u3055\u308c\u307e\u3057\u305f\u3002LightPFP\u30e2\u30c7\u30eb\u306fPFP\u3068\u540c\u7b49\u306e\u7cbe\u5ea6\u3092\u793a\u3057\u3001\u53cd\u5fdc\u969c\u58c1\u306f\u5b9a\u91cf\u7684\u306b\u4e00\u81f4\u3057\u307e\u3057\u305f\u3002\u5177\u4f53\u7684\u306b\u306f\u3001PFP\u3067\u9806\u65b9\u5411\u30671.029 eV\u3001\u9006\u65b9\u5411\u30671.561 eV \u3067\u3042\u3063\u305f\u306e\u306b\u5bfe\u3057\u3001LightPFP\u3067\u306f\u9806\u65b9\u5411\u3067 0.844 eV\u3001\u9006\u65b9\u5411\u30671.560 eV\u3068\u3044\u3046\u7d50\u679c\u304c\u5f97\u3089\u308c\u307e\u3057\u305f\u3002\u3053\u308c\u3089\u306e\u7d50\u679c\u306f\u5148\u884c\u7814\u7a76\u306b\u304a\u3051\u308bReaxFF\u3084DFT\u3068\u3082\u6574\u5408\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u7279\u306b\u6ce8\u76ee\u3059\u3079\u304d\u70b9\u306f\u3001\u9077\u79fb\u72b6\u614b\u69cb\u9020\u306f\u610f\u56f3\u7684\u306b\u5b66\u7fd2\u30c7\u30fc\u30bf\u306b\u8ffd\u52a0\u3057\u3066\u3044\u306a\u3044\u306b\u3082\u95a2\u308f\u3089\u305a\u3001LightPFP\u30e2\u30c7\u30eb\u304c\u3053\u308c\u3092\u6b63\u78ba\u306b\u4e88\u6e2c\u3067\u304d\u305f\u3053\u3068\u3067\u3059\u3002\u3053\u308c\u306f\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u306b\u3088\u308b\u8a13\u7df4\u30c7\u30fc\u30bf\u306e\u751f\u6210\u306b\u3088\u308aMD\u306e\u30c8\u30e9\u30b8\u30a7\u30af\u30c8\u30ea\u304b\u3089\u3053\u306e\u3088\u3046\u306a\u91cd\u8981\u306a\u69cb\u9020\u3092\u52b9\u7387\u7684\u306b\u53ce\u96c6\u3067\u304d\u305f\u305f\u3081\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u3053\u306e\u3053\u3068\u304b\u3089\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u6280\u8853\u304c\u9ad8\u6027\u80fd\u306aLightPFP\u30e2\u30c7\u30eb\u306e\u69cb\u7bc9\u306b\u6709\u52b9\u3067\u3042\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"1280\" height=\"720\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/3.gif\" alt=\"\" class=\"wp-image-4908\" style=\"width:327px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 2. SiO<sub>2<\/sub>\u30af\u30e9\u30b9\u30bf\u30fc\u306b\u5bfe\u3059\u308bHF\u306e\u53cd\u5fdc\u7d4c\u8def<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"576\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/1-1-1024x576.png\" alt=\"\" class=\"wp-image-4900\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 3. LightPFP\u306b\u3088\u308bSiO<sub>2<\/sub>\u30af\u30e9\u30b9\u30bf\u30fc\u4e0a\u306eHF\u306e\u53cd\u5fdc\u7d4c\u8def\u306b\u5bfe\u3059\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u30d7\u30ed\u30d5\u30a1\u30a4\u30eb<\/p>\n\n\n\n<p class=\"has-text-align-center\">\u30a8\u30f3\u30bf\u30eb\u30d4\u30fc\u5909\u5316\u0394H [kcal\/mol]\u304a\u3088\u3073\u6d3b\u6027\u5316\u30a8\u30cd\u30eb\u30ae\u30fcEa [kcal\/mol]<\/p>\n\n\n\n<figure class=\"wp-block-table\" style=\"max-width: 750px; margin: 0 auto;\">\n  <table class=\"has-fixed-layout\" style=\"width: 100%; border-collapse: collapse; border: 1px solid #ccc;\">\n    <tbody>\n      <tr style=\"background-color: #f0f8ff;\">\n        <th style=\"border: 1px solid #ccc; padding: 8px;\"><\/th>\n        <th style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\"><em>\u0394H<\/em> kcal\/mol<\/th>\n        <th style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\"><em>Ea<\/em> kcal\/mol<\/th>\n      <\/tr>\n      <tr>\n        <td style=\"border: 1px solid #ccc; padding: 8px;\">ReaxFF [1]<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">-19.78<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">42.64<\/td>\n      <\/tr>\n      <tr>\n        <td style=\"border: 1px solid #ccc; padding: 8px;\">DFT [1]<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">-11.4<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">21.43<\/td>\n      <\/tr>\n      <tr>\n        <td style=\"border: 1px solid #ccc; padding: 8px;\">PFP<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">-12.27<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">23.57<\/td>\n      <\/tr>\n      <tr>\n        <td style=\"border: 1px solid #ccc; padding: 8px;\">LightPFP<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">-13.01<\/td>\n        <td style=\"border: 1px solid #ccc; padding: 8px; text-align: right;\">17.41<\/td>\n      <\/tr>\n    <\/tbody>\n  <\/table>\n<\/figure>\n\n\n\n<p class=\"has-text-align-center\"><\/p>\n\n\n\n<p class=\"has-text-align-left\"><strong>\u5927\u898f\u6a21\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/strong><\/p>\n\n\n\n<p>\u5927\u898f\u6a21\u306aSiO<sub>2<\/sub>\u30b9\u30e9\u30d6\u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u306f\u30017\u4e07\u539f\u5b50\u3092\u8d85\u3048\u308b\u30b9\u30e9\u30d6\u69cb\u9020\u306e\u8868\u9762\u306e\u5c40\u6240\u9818\u57df\u306b1,000\u500b\u306eHF\u5206\u5b50\u3092\u885d\u7a81\u3055\u305b\u308b\u3053\u3068\u3067\u3001\u660e\u78ba\u306a\u30a8\u30c3\u30c1\u30f3\u30b0\u5b54\u306e\u5f62\u6210\u306b\u6210\u529f\u3057\u307e\u3057\u305f\u3002\u5408\u8a08\u7d04500 ps\u306eMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u30a8\u30c3\u30c1\u30f3\u30b0\u5b54\u306f\u8868\u9762\u304b\u30892 nm\u3092\u8d85\u3048\u308b\u6df1\u3055\u307e\u3067\u9032\u884c\u3057\u3001\u30a8\u30c3\u30c1\u30f3\u30b0\u53cd\u5fdc\u306b\u3088\u3063\u3066Si-F\u7d50\u5408\u3084SiF\u2084\u5206\u5b50\u306a\u3069\u306e\u751f\u6210\u7269\u304c\u89b3\u6e2c\u3055\u308c\u307e\u3057\u305f\u3002\u5f93\u6765\u306ePFP\u3084DFT\u3067\u306f\u3053\u306e\u3088\u3046\u306a\u898f\u6a21\u304a\u3088\u3073\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u56f0\u96e3\u3067\u3057\u305f\u304c\u3001LightPFP\u30e2\u30c7\u30eb\u306e\u512a\u308c\u305f\u9ad8\u901f\u6027\u306b\u3088\u308a\u3001\u7d0445\u6642\u9593\u3068\u3044\u3046\u5408\u7406\u7684\u306a\u6642\u9593\u67a0\u3067\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u5b8c\u4e86\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/2-1024x576.png\" alt=\"\" class=\"wp-image-4387\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 4. HF\u30ac\u30b9\u885d\u7a81\u5f8c\u306eSiO<sub>2<\/sub>\u30b9\u30e9\u30d6\u306e\u69cb\u9020\u5909\u5316<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"128\" height=\"96\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/image15_compressed_lighter-1.gif\" alt=\"\" class=\"wp-image-4901\" style=\"width:348px;height:auto\"\/><\/figure>\n\n\n\n<p class=\"has-text-align-center\">Figure 5. HF\u30ac\u30b9\u885d\u7a81\u306b\u3088\u308bSiO\u2082\u30b9\u30e9\u30d6\u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u5b54\u5f62\u6210<\/p>\n\n\n\n<p><strong>\u5c06\u6765\u5c55\u671b<\/strong><\/p>\n\n\n\n<p class=\"has-text-align-left\">\u672c\u7814\u7a76\u3067\u958b\u767a\u3055\u308c\u305fLightPFP\u30e2\u30c7\u30eb\u306f\u534a\u5c0e\u4f53\u88fd\u9020\u30d7\u30ed\u30bb\u30b9\u306b\u304a\u3051\u308b\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u6280\u8853\u3092\u3055\u3089\u306b\u767a\u5c55\u3055\u305b\u308b\u53ef\u80fd\u6027\u3092\u79d8\u3081\u3066\u3044\u307e\u3059\u3002\u5177\u4f53\u7684\u306b\u306f\u3001\u30a8\u30c3\u30c1\u30f3\u30b0\u30ac\u30b9\u7d44\u6210\u3084\u5165\u5c04\u30a8\u30cd\u30eb\u30ae\u30fc\u306a\u3069\u306e\u30d7\u30ed\u30bb\u30b9\u30d1\u30e9\u30e1\u30fc\u30bf\u6700\u9069\u5316\u3001\u7570\u306a\u308b\u8868\u9762\u69cb\u9020\u3084\u6750\u6599\u306e\u30a8\u30c3\u30c1\u30f3\u30b0\u7279\u6027\u4e88\u6e2c\u3001\u3055\u3089\u306b\u306f\u30de\u30b9\u30af\u6750\u6599\u3068\u306e\u9078\u629e\u6027\u5411\u4e0a\u306a\u3069\u30d7\u30ed\u30bb\u30b9\u5236\u5fa1\u306b\u6709\u7528\u306a\u77e5\u898b\u3092\u63d0\u4f9b\u3059\u308b\u3053\u3068\u304c\u671f\u5f85\u3055\u308c\u307e\u3059\u3002LightPFP\u3092\u4f7f\u7528\u3057\u305f\u5927\u898f\u6a21\u539f\u5b50\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u3001\u5b9f\u9a13\u7684\u306b\u89b3\u5bdf\u3059\u308b\u3053\u3068\u304c\u56f0\u96e3\u306a\u30ca\u30ce\u30b9\u30b1\u30fc\u30eb\u306e\u30d7\u30ed\u30bb\u30b9\u3092\u53ef\u8996\u5316\u3057\u3001\u30d7\u30ed\u30bb\u30b9\u958b\u767a\u306b\u8cb4\u91cd\u306a\u77e5\u898b\u3092\u3082\u305f\u3089\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u6761\u4ef6<\/h2>\n\n\n\n<style>\n  .table-wrapper {\n    max-width: 750px;\n    margin: 0 auto 2em auto;\n  }\n  table {\n    border-collapse: collapse;\n    width: 100%;\n    font-family: sans-serif;\n  }\n  th, td {\n    border: 1px solid #ccc;\n    padding: 8px;\n    vertical-align: top;\n  }\n  .section-title {\n    background-color: #007acc; \/* \u9752 *\/\n    color: white;\n    font-weight: bold;\n    text-align: left;\n    font-size: 1.1em;\n  }\n  .sub-heading {\n    background-color: #d0eaff; \/* \u6c34\u8272 *\/\n    color: black;\n    font-weight: bold;\n    text-align: left;\n  }\n<\/style>\n\n<!-- \u8a08\u7b97\u6761\u4ef6\u8a73\u7d30 \u898b\u51fa\u3057\uff081\u56de\u306e\u307f\uff09 -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"section-title\">\u8a08\u7b97\u6761\u4ef6\u8a73\u7d30<\/th><\/tr>\n  <\/table>\n<\/div>\n\n<!-- \u5171\u901a -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"sub-heading\">\u5171\u901a<\/th><\/tr>\n    <tr><td>PFP\u30e2\u30c7\u30eb\u30d0\u30fc\u30b8\u30e7\u30f3<\/td><td>v7.0.0<\/td><\/tr>\n    <tr><td>\u8a08\u7b97\u30e2\u30fc\u30c9<\/td><td>crystal_u0_plus_d3<\/td><\/tr>\n  <\/table>\n<\/div>\n\n<!-- LightPFP\u30e2\u30c7\u30eb\u69cb\u7bc9 (2) -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"sub-heading\">LightPFP\u30e2\u30c7\u30eb\u69cb\u7bc9 (2)\uff1a\u521d\u671f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u751f\u6210<\/th><\/tr>\n    <tr><td>\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u6e29\u5ea6 [K]<\/td><td>1000, 3000, 5000<\/td><\/tr>\n    <tr><td>\u30b9\u30c6\u30c3\u30d7\u6570<\/td><td>\u5404\u6e29\u5ea6\u30675,000\u30b9\u30c6\u30c3\u30d7<\/td><\/tr>\n    <tr><td>\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u9593\u9694<\/td><td>100\u30b9\u30c6\u30c3\u30d7<\/td><\/tr>\n  <\/table>\n<\/div>\n\n<!-- LightPFP\u30e2\u30c7\u30eb\u69cb\u7bc9 (3) -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"sub-heading\">LightPFP\u30e2\u30c7\u30eb\u69cb\u7bc9 (3)\uff1a\u30a2\u30af\u30c6\u30a3\u30d6\u30e9\u30fc\u30cb\u30f3\u30b0\u306b\u3088\u308b\u30c7\u30fc\u30bf\u53ce\u96c6<\/th><\/tr>\n    <tr><td>\u53cd\u5fa9\u56de\u6570<\/td><td>15\u56de<\/td><\/tr>\n    <tr>\n      <td>\u30b9\u30af\u30ea\u30d7\u30c8<\/td>\n      <td>\n        \u30fb\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc20\u201380eV\u306eHF\u5206\u5b50\u3092SiO\u2082\u8868\u9762\u4e0a\u306b1\u3064\u633f\u5165\u3002<br>\n        \u30fb1000\u30b9\u30c6\u30c3\u30d7\u306eNVE MD\u30010.2fs\/\u30b9\u30c6\u30c3\u30d7<br>\n        \u30fb500\u30b9\u30c6\u30c3\u30d7\u306eNVT MD\u30011fs\/\u30b9\u30c6\u30c3\u30d7<br>\n        \u30fb\u8907\u6570\u306eHF\u5206\u5b50\u3092\u6ce8\u5165\u3059\u308b\u305f\u3081\u306b\u30b9\u30c6\u30c3\u30d71\u20133\u3092\u7e70\u308a\u8fd4\u3059\n      <\/td>\n    <\/tr>\n    <tr><td>\u53cd\u5fa90\u20134<\/td><td>\u5c0f\u3055\u3044 (2,2,1) \u30b5\u30a4\u30ba\u306e SiO\u2082 \u30b9\u30e9\u30d6\u300110\u500b\u306e HF\u5206\u5b50\u3092\u633f\u5165<\/td><\/tr>\n    <tr><td>\u53cd\u5fa95\u20139<\/td><td>\u5c0f\u3055\u3044 (2,2,1) \u30b5\u30a4\u30ba\u306e SiO\u2082 \u30b9\u30e9\u30d6\u300120\u500b\u306e HF\u5206\u5b50\u3092\u633f\u5165<\/td><\/tr>\n    <tr><td>\u53cd\u5fa910\u201314<\/td><td>\u5927\u304d\u3044 (4,4,1) \u30b5\u30a4\u30ba\u306e SiO\u2082 \u30b9\u30e9\u30d6\u300140\u500b\u306e HF\u5206\u5b50\u3092\u633f\u5165<\/td><\/tr>\n  <\/table>\n<\/div>\n\n<!-- \u53cd\u5fdc\u7d4c\u8def\u89e3\u6790 -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"sub-heading\">\u53cd\u5fdc\u7d4c\u8def\u89e3\u6790<\/th><\/tr>\n    <tr><td>\u624b\u6cd5<\/td><td>NEB \/ CI-NEB\u6cd5<\/td><\/tr>\n    <tr><td>\u30d0\u30cd\u5b9a\u6570<\/td><td>k = 5.0<\/td><\/tr>\n    <tr><td>\u53ce\u675f\u6761\u4ef6<\/td><td>fmax = 0.07<\/td><\/tr>\n    <tr><td>\u30a4\u30e1\u30fc\u30b8\u6570<\/td><td>19<\/td><\/tr>\n  <\/table>\n<\/div>\n\n<!-- \u5927\u898f\u6a21\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3 -->\n<div class=\"table-wrapper\">\n  <table>\n    <tr><th colspan=\"2\" class=\"sub-heading\">\u5927\u898f\u6a21\u30c9\u30e9\u30a4\u30a8\u30c3\u30c1\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<\/th><\/tr>\n    <tr><td>\u30b7\u30b9\u30c6\u30e0\u30b5\u30a4\u30ba<\/td><td>\u7d0472,000\u539f\u5b50\uff08SiO\u2082 \u30b9\u30e9\u30d6\uff09<\/td><\/tr>\n    <tr><td>HF\u5206\u5b50\u6570<\/td><td>1,000 \u500b<\/td><\/tr>\n    <tr><td>\u5165\u5c04\u30a8\u30cd\u30eb\u30ae\u30fc [eV]<\/td><td>40<\/td><\/tr>\n    <tr>\n      <td>MD\u8a08\u7b97<\/td>\n      <td>\n        1.\u521d\u671f\u69cb\u9020\u7de9\u548c\uff1aNVT 5ps<br>\n        2.HF1\u5206\u5b50\u5165\u5c04\uff1aNVE 200ps\uff080.5fs\/step\uff09<br>\n        3.\u7de9\u548c\uff1aNVT 300ps\uff081fs\/step\uff09<br>\n        \u203b \u4e0a\u8a182\u30fb3\u30921,000\u56de\u7e70\u308a\u8fd4\u3057\uff08\u5408\u8a08500ps\uff09\n      <\/td>\n    <\/tr>\n    <tr><td>\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6642\u9593<\/td><td>\u5408\u8a08\u3067\u7d0445\u6642\u9593<\/td><\/tr>\n  <\/table>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] K. Dong Hyun, et al., ACS Omega, 6, 16009 (2021)<\/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\">\u682a\u5f0f\u4f1a\u793ePreferred Networks<\/h2>\n            <\/div>\n            <div class=\"company-profile__media\">\n              <img decoding=\"async\" src=\"\/wp-content\/uploads\/2022\/06\/Z_2.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":4677,"template":"","meta":{"_acf_changed":false},"calculation_category":[28],"class_list":["post-4676","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-semiconductors"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/4676","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\/4677"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=4676"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=4676"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}