{"id":25692,"date":"2016-10-11T00:57:58","date_gmt":"2016-10-10T16:57:58","guid":{"rendered":"https:\/\/case.ntu.edu.tw\/blog\/?p=25692"},"modified":"2018-08-03T15:17:46","modified_gmt":"2018-08-03T07:17:46","slug":"%e6%9d%90%e6%96%99%e7%95%8c%e7%9a%84google%ef%bc%8c%e7%b7%9a%e4%b8%8a%e8%b3%87%e6%96%99%e5%ba%ab%e2%94%80materials-project","status":"publish","type":"post","link":"https:\/\/case.ntu.edu.tw\/blog\/?p=25692","title":{"rendered":"\u6750\u6599\u754c\u7684Google\uff0c\u7dda\u4e0a\u8cc7\u6599\u5eab\u2500Materials Project"},"content":{"rendered":"
\"Screenshot<\/a>
Screenshot of the Crystalium web application<\/figcaption><\/figure>\n

\u25a02011\u5e74\u958b\u59cb\uff0c\u79d1\u5b78\u5bb6\u5c55\u958b\u4e00\u9805\u9f90\u5927\u7684\u6750\u6599\u6027\u8cea\u516c\u958b\u8a08\u756b\uff0c\u8b93\u6240\u6709\u4eba\u90fd\u80fd\u514d\u8cbb\u53d6\u5f97\u539f\u5b50\u53ca\u5316\u5408\u7269\u7684\u6027\u8cea\u3002<\/strong><\/span><\/p>\n

\u64b0\u6587\uff5c<\/strong>\u65b9\u7a0b\u6bc5<\/p>\n

\u81ea1869\u5e74\u4fc4\u570b\u5316\u5b78\u5bb6\u9580\u5f97\u5217\u592b\u756b\u51fa\u4eba\u985e\u6b77\u53f2\u4e0a\u7b2c\u4e00\u5f35\u5143\u7d20\u9031\u671f\u8868\u4ee5\u4f86\uff0c\u6211\u5011\u5c0d\u65bc\u539f\u5b50\u7279\u6027\u7684\u7406\u89e3\u5df2\u8d8a\u4f86\u8d8a\u900f\u5fb9\uff0c\u65b0\u5206\u5b50\u3001\u65b0\u6750\u6599\u7684\u7814\u767c\u4e5f\u662f\u5960\u57fa\u65bc\u5c0d\u7d44\u6210\u539f\u5b50\u7684\u5145\u5206\u7406\u89e3\u3002\u4f46\uff0c\u9019\u4e9b\u8cc7\u6599\u5f80\u5f80\u662f\u7834\u788e\u7684\uff0c\u6771\u4e00\u584a\u897f\u4e00\u584a\uff0c\u8b93\u7814\u7a76\u4eba\u54e1\u6216\u4e00\u822c\u5927\u773e\u9700\u8981\u82b1\u8cbb\u5f88\u591a\u6642\u9593\u53ca\u7cbe\u529b\u624d\u80fd\u627e\u5230\u60f3\u8981\u7684\u6578\u64da\u3002\u56e0\u6b64\uff0c\u96a8\u8457\u7db2\u8def\u7684\u767c\u9054\u53ca\u9ad4\u8a8d\u516c\u958b\u900f\u660e\u8cc7\u8a0a\u5c0d\u65bc\u52a0\u901f\u79d1\u6280\u767c\u5c55\u7684\u91cd\u8981\u6027\uff0c\u52a0\u5dde\u67cf\u514b\u840a\u5927\u5b78\u52de\u502b\u65af\u5be6\u9a57\u5ba4(Lawrence Berkeley National Laboratory)\u53ca\u9ebb\u7701\u7406\u5de5\u5b78\u9662(Massachusetts Institute of Technology)\u57282011\u5e74\u767c\u8d77\u4e00\u9805Materials Project\uff0c\u65e8\u5728\u6574\u5408\u5404\u65b9\u8cc7\u6e90\uff0c\u5229\u7528\u7406\u8ad6\u8a08\u7b97\uff0c\u8b93\u539f\u5b50\u6027\u8cea\u5b8c\u6574\u516c\u958b\uff0c\u4ee5\u7e2e\u77ed\u6750\u6599\u76f8\u95dc\u79d1\u6280\u7522\u696d\u7684\u7814\u7a76\u9031\u671f(\u4f8b\u5982\uff1a\u96fb\u6c60\u53ca\u592a\u967d\u80fd\u96fb\u6c60)\u3002<\/p>\n

Materials Project \u7684\u7db2\u5740\u70ba\uff1ahttps:\/\/www.materialsproject.org\/<\/a>\u3002\u9019\u662f\u4e00\u500b\u514d\u8cbb\u7684\u7db2\u7ad9\uff0c\u53ea\u9700\u7528email\u8a3b\u518a\u5373\u53ef\uff0c\u6709\u8208\u8da3\u7684\u8b80\u8005\u4e0d\u59a8\u53ef\u4ee5\u9032\u53bb\u73a9\u73a9\u770b\u3002<\/p>\n

\u53ef\u5225\u4ee5\u70ba\u9019\u7db2\u7ad9\u662f\u53ea\u7d66\u79d1\u5b78\u5bb6\u770b\u7684\u5929\u66f8\uff0c\u88e1\u9762\u5305\u542b\u8a31\u591a\u4e2d\u5b78\u751f\u90fd\u80fd\u770b\u5f97\u61c2\u7684\u8cc7\u8a0a\u3002\u5728Apps\u9078\u55ae\u4e0b\u627e\u5230\u201dReaction Calculator\u201d\u4fbf\u53ef\u4ee5\u8a08\u7b97\u5316\u5b78\u53cd\u61c9\u6703\u5438\u6536\u6216\u653e\u51fa\u591a\u5c11\u80fd\u91cf\uff0c\u8209\u500b\u7c21\u55ae\u7684\u4f8b\u5b50\uff1a\u9178\u9e7c\u4e2d\u548c\uff0c\u5728\u53cd\u61c9\u7269(Reactant)\u8f38\u5165\u201d NaOH+H2SO4\u201d\uff0c\u751f\u6210\u7269(Product)\u8f38\u5165\u201d Na2SO4+H2O\u201d(\u9023\u5e73\u8861\u4fc2\u6578\u90fd\u4e0d\u9700\u8981)\uff0c\u4fbf\u53ef\u4ee5\u5f97\u5230\u0394H=-301kJ\/mol\u3002<\/p>\n

\u9019\u500b\u7db2\u7ad9\u540c\u6642\u63d0\u4f9b\u4e86\u539f\u5b50\u672c\u8eab\u7684\u8cc7\u8a0a\uff0c\u5f9e\u6700\u57fa\u672c\u7684\u539f\u5b50\u5e8f\u3001\u539f\u5b50\u91cf\u3001\u7194\u6cb8\u9ede\u5230\u694a\u6c0f\u4fc2\u6578(Youngs Modulus)\u53ca\u71b1\u81a8\u8139\u4fc2\u6578(Coefficient Of Linear Thermal Expansion)\u3002\u9032\u968e\u6578\u64da\u5982\u76f8\u5716(Phase Diagram)\u3001\u80fd\u5e36\u5716(Band Diagram)\u4e5f\u90fd\u80fd\u5728\u88e1\u9762\u627e\u5230\u3002\u66f4\u68d2\u7684\u662f\u5b83\u9084\u63d0\u4f9b\u5ba2\u88fd\u5316\u6676\u9ad4\u7d50\u69cb\u904b\u7b97\uff0c\u81ea\u884c\u8f38\u5165\u5206\u5b50\u5f0f\uff0c\u7db2\u7ad9\u4fbf\u6703\u8a08\u7b97\u5176\u5206\u5b50\u7d50\u69cb\u53ca\u76f8\u95dc\u8cc7\u8a0a\uff0c\u5167\u6587\u5716\u70baSiO2\u7684\u5206\u5b50\u7d50\u69cb\u7d50\u679c\uff0c\u7db2\u7ad9\u63d0\u4f9b\u7684\u8cc7\u8a0a\u5305\u542b\u6676\u683c\u5e38\u6578\u3001\u539f\u5b50\u5ea7\u6a19\u3001\u7a7a\u9593\u7fa4(Space Group)\u7b49\u7b49\u3002<\/p>\n

\"Materials
Materials Project\u8a08\u7b97SiO2\u6676\u9ad4\u7d50\u69cb\u7d50\u679c<\/figcaption><\/figure>\n

\u4e00\u500b\u7db2\u7ad9\u80fd\u5920\u5305\u542b\u5982\u6b64\u5b8c\u6574\u7684\u8cc7\u8a0a\u7576\u7136\u4e0d\u662f\u4e00\u5169\u500b\u5be6\u9a57\u5ba4\u5c31\u80fd\u5b8c\u6210\u7684\uff0c\u53c3\u8207\u9019\u9805\u8a08\u756b\u7684\u55ae\u4f4d\u898f\u6a21\u9f90\u5927\uff0c\u9084\u5305\u62ec\uff1a\u7f8e\u570b\u570b\u5bb6\u80fd\u6e90\u79d1\u5b78\u904b\u7b97\u4e2d\u5fc3(National Energy Research Scientific Computing Center\uff0cNERSC)\u3001\u52a0\u5dde\u5927\u5b78\u8056\u5730\u7259\u54e5\u5206\u6821(UCSD)\u3001\u675c\u514b\u5927\u5b78(Duke University)\u3001\u52a0\u5dde\u7406\u5de5\u5b78\u9662(Caltech)\u3001\u5a01\u65af\u5eb7\u8f9b\u5927\u5b78\u9ea5\u8fea\u905c\u5206\u6821(UW-Madison)\u53ca\u6bd4\u5229\u6642\u9b6f\u6c76\u5927\u5b78(UCL Belgium)\u3002<\/p>\n

\u96d6\u7136\u7db2\u7ad9\u5df2\u7d93\u4e0a\u7dda\uff0c\u4f46\u8cc7\u6599\u5eab\u9084\u662f\u6301\u7e8c\u66f4\u65b0\u3002\u6700\u8fd1\u52a0\u5dde\u5927\u5b78\u8056\u5730\u7259\u54e5\u5206\u6821Shyue Ping Ong\u6559\u6388\u7684\u5be6\u9a57\u5ba4\u5229\u7528\u7b2c\u4e00\u539f\u7406(First Principle)\u8a08\u7b97\u5404\u500b\u539f\u5b50\u6676\u9ad4\u7684\u8868\u9762\u80fd\u3002\u56fa\u614b\u6750\u6599\u90fd\u6703\u6709\u7279\u5b9a\u7684\u539f\u5b50\u5806\u758a\u65b9\u6cd5(\u4f8b\u5982\u9ad8\u4e2d\u6240\u5b78\u9ad4\u5fc3\u7acb\u65b9\u3001\u516d\u65b9\u6700\u5bc6\u5806\u7a4d\u7b49\u7b49\uff0c\u5728\u6750\u6599\u5b78\u754c\u9084\u6709\u66f4\u56b4\u8b39\u5b9a\u7fa9\u6676\u9ad4\u5806\u758a\u7684\u65b9\u5f0f)\u3002\u56e0\u70ba\u539f\u5b50\u6703\u6839\u64da\u7279\u5b9a\u65b9\u5f0f\u5806\u758a\uff0c\u5047\u8a2d\u73fe\u5728\u6709\u4e00\u584a\u6676\u9ad4\uff0c\u60f3\u8981\u62ff\u5200\u5256\u958b\u5b83\uff0c\u5f9e\u4e0d\u540c\u65b9\u5411\u5207\uff0c\u5c31\u9700\u8981\u4e0d\u540c\u7684\u80fd\u91cf\uff0c\u9019\u662f\u56e0\u70ba\u6676\u9ad4\u4e0d\u540c\u65b9\u5411\u7684\u8868\u9762\u80fd\u4e0d\u540c\uff0c\u8981\u5c07\u6676\u9ad4\u5256\u958b\u5c31\u5fc5\u9808\u514b\u670d\u8a72\u65b9\u5411\u7684\u8868\u9762\u80fd(Surface Energy)\u3002\u8868\u9762\u80fd\u5728\u5c0f\u5c3a\u5ea6\uff0c\u6bd4\u8868\u9762\u7a4d\u9ad8\u7684\u72c0\u6cc1\u4e0b\u662f\u975e\u5e38\u91cd\u8981\u7684\u8cc7\u8a0a\uff0c\u4f8b\u5982\uff1a\u7814\u7a76\u8eca\u5b50\u7684\u89f8\u5a92\u8f49\u5316\u5668(catalytic converter)\u53ca\u71c3\u6599\u96fb\u6c60(Fuel Cell)\u7b49\u7b49\u3002Shyue Ping Ong\u6559\u6388\u7e3d\u5171\u8a08\u7b97\u51fa\u9031\u671f\u8868\u4e0a72\u500b\u5143\u7d20\u8d85\u904e100\u7a2e\u7684\u591a\u5f62\u9ad4(polymorph)\uff0c\u5176\u7d50\u679c\u767c\u8868\u65bcScientific Data<\/em>\uff0c\u9019\u4e9b\u8cc7\u6599\u540c\u6642\u5728(http:\/\/crystalium.materialsvirtuallab.org\/<\/a>) \u4e5f\u53ef\u4ee5\u627e\u5230\u3002<\/p>\n

\u76ee\u524dMaterial Projects\u4e3b\u8981\u8cc7\u6599\u9084\u662f\u4ee5\u539f\u5b50\u53ca\u7c21\u55ae\u7684\u5316\u5408\u7269\u70ba\u4e3b\uff0c\u7814\u7a76\u5718\u968a\u671f\u5f85\u80fd\u5920\u5c07\u66f4\u591a\u8907\u96dc\u5316\u5408\u7269\u8cc7\u8a0a\u6574\u5408\u9032\u53bb\uff0c\u8b93\u5168\u4e16\u754c\u7684\u4eba\u4e0d\u7528\u518d\u505a\u67af\u71e5\u7684\u6587\u737b\u641c\u5c0b\uff0c\u800c\u80fd\u5feb\u901f\u5730\u62ff\u5230\u6750\u6599\u57fa\u672c\u6027\u8cea\uff0c\u5c07\u6642\u9593\u6295\u5165\u5728\u65b0\u7814\u7a76\u65b0\u69cb\u60f3\uff0c\u8b93\u79d1\u6280\u7684\u9032\u6b65\u80fd\u5920\u66f4\u6709\u6548\u7387\u3002<\/p>\n

 <\/p>\n

\u53c3\u8003\u8cc7\u6599\uff1a<\/strong><\/p>\n

    \n
  1. Berkeley Lab Teams with MIT to Develop Search Engine for Materials Research<\/a><\/li>\n
  2. Researchers Build World\u2019s Largest Database of Crystal Surfaces and Shapes<\/a><\/li>\n
  3. Tran, Richard, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, and Shyue Ping Ong. \"Surface energies of elemental crystals.\"Scientific Data<\/em>\u00a03 (2016): 160080.<\/li>\n<\/ol>\n

    --<\/strong>
    \n\u4f5c\u8005\uff1a\u65b9\u7a0b\u6bc5 \u79d1\u6559\u4e2d\u5fc3\u7279\u7d04\u5beb\u624b\uff0c\u5f9e\u4e8b\u79d1\u666e\u6587\u7ae0\u5beb\u4f5c\u3002<\/strong><\/span><\/p>\n

     <\/p>\n

    \"\u52a0\u5165\u597d\u53cb\"<\/a><\/p>\n","protected":false},"excerpt":{"rendered":"

    \u25a02011\u5e74\u958b\u59cb\uff0c\u79d1\u5b78\u5bb6\u5c55\u958b\u4e00\u9805\u9f90\u5927\u7684\u6750<\/p>\n","protected":false},"author":20,"featured_media":25693,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1023,3293],"tags":[2907,808,1309,429,2906],"aioseo_notices":[],"jetpack_featured_media_url":"https:\/\/case.ntu.edu.tw\/blog\/wp-content\/uploads\/2016\/10\/10041.png","_links":{"self":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/25692"}],"collection":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/users\/20"}],"replies":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=25692"}],"version-history":[{"count":4,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/25692\/revisions"}],"predecessor-version":[{"id":32669,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/posts\/25692\/revisions\/32669"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=\/wp\/v2\/media\/25693"}],"wp:attachment":[{"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=25692"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=25692"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/case.ntu.edu.tw\/blog\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=25692"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}