{"id":222609,"date":"2021-05-30T06:20:33","date_gmt":"2021-05-29T22:20:33","guid":{"rendered":"\/\/m.iemloyee.com\/?p=222609"},"modified":"2021-05-29T21:23:31","modified_gmt":"2021-05-29T13:23:31","slug":"phys-rev-lett-%e6%8a%a5%e9%81%93-%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e6%88%96%e6%88%90%e5%bc%80%e5%8f%91%e9%9a%be%e7%86%94%e6%9d%90%e6%96%99%e5%88%a9%e5%99%a8%ef%bc%81%e7%aa%81%e7%a0%b4x%e5%b0%84","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=222609","title":{"rendered":"Phys. Rev. Lett.\u62a5\u9053 \u673a\u5668\u5b66\u4e60\u6216\u6210\u5f00\u53d1\u96be\u7194\u6750\u6599\u5229\u5668\uff01\u7a81\u7834X\u5c04\u7ebf\u3001\u4e2d\u5b50\u884d\u5c04\u3001AIMD\u7684\u9650\u5236"},"content":{"rendered":"

\u3010\u80cc\u666f\u4ecb\u7ecd\u3011<\/strong><\/p>\n

\u96be\u7194\u6c27\u5316\u7269\u662f\u9ad8\u6e29\u9676\u74f7\u6750\u6599\u3001\u70ed\u969c\u6d82\u5c42\u548c\u6838\u5e94\u7528\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\uff0c\u5b83\u4eec\u7684\u9ad8\u7194\u5316\u6e29\u5ea6\uff08Tm<\/sub>>1500 \u2103\uff09\u4e0d\u4ec5\u4f7f\u8010\u706b\u6750\u6599\u5177\u6709\u7edd\u7f18\u6027\u548c\u9632\u6b62\u6c27\u5316\u7684\u80fd\u529b\uff0c\u800c\u4e14\u8fd8\u53ef\u5728\u6076\u52a3\u73af\u5883\u4e2d\u4f7f\u7528\u3002\u56e0\u6b64\uff0c\u8bc6\u522b\u7194\u70b9\u9644\u8fd1\u7684\u76f8\u53d8\u548c\u7ed3\u6784\u91cd\u6392\u662f\u5f88\u91cd\u8981\u7684\u3002\u5176\u4e2d\uff0cX\u5c04\u7ebf\u7c89\u672b\u884d\u5c04\u662f\u6750\u6599\u8868\u5f81\u7684\u4e3b\u8981\u624b\u6bb5\uff0c\u5176\u63d0\u4f9b\u4e86\u4e0e\u4e0d\u540c\u5927\u6c14\u4e2d\u7684\u76f8\u53d8\u6709\u5173\u7684\u6676\u4f53\u76f8\u3001\u70ed\u81a8\u80c0\u548c\u4f53\u79ef\u53d8\u5316\u7684\u6570\u636e\u3002\u4e2d\u5b50\u7c89\u672b\u884d\u5c04\u4e5f\u63d0\u4f9b\u4e86\u6709\u4ef7\u503c\u7684\u7ed3\u6784\u4fe1\u606f\uff0c\u7279\u522b\u662f\u5bf9\u6c27\u7b49\u8f83\u8f7b\u5143\u7d20\uff0c\u4f46\u662f\u901a\u5e38\u9700\u8981\u8f83\u5927\u7684\u6837\u54c1\u548c\u8f83\u957f\u7684\u8ba1\u6570\u65f6\u95f4\u3002\u7136\u800c\uff0c\u5728\u9ad8\u4e8e2000 \u2103\u4e0b\uff0c\u7528\u4e8eX\u5c04\u7ebf\u548c\u4e2d\u5b50\u884d\u5c04\u5b9e\u9a8c\u7684\u5408\u9002\u5bb9\u5668\u5f88\u5c11\u3002\u5728\u8ba1\u7b97\u5efa\u6a21\u65b9\u9762\uff0c\u4ece\u5934\u7b97\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08AIMD\uff09\u63d0\u4f9b\u4e86\u5177\u6709\u91cf\u5b50\u529b\u5b66\u7cbe\u5ea6\u7684\u539f\u5b50\u5c3a\u5ea6\u5206\u8fa8\u7387\uff0c\u4f46\u662f\u53d7\u5230\u6a21\u62df\u65f6\u95f4\u77ed\u3001\u7cfb\u7edf\u89c4\u6a21\u5c0f\u7684\u9650\u5236\u3002\u673a\u5668\u5b66\u4e60\u539f\u5b50\u95f4\u7535\u52bf\uff08ML-IP\uff09\u4fdd\u6301\u4e86\u4e0e\u4ece\u5934\u8ba1\u7b97\u76f8\u4f3c\u7684\u7cbe\u5ea6\uff0c\u540c\u65f6\u5728\u66f4\u5927\u7684\u7cfb\u7edf\u89c4\u6a21\uff08\u901a\u8fc7\u7ebf\u6027\u6807\u5ea6\uff09\u548c\u65f6\u95f4\u5c3a\u5ea6\u4e0a\u63d0\u4f9b\u4e0e\u7ecf\u5178\u539f\u5b50\u95f4\u7535\u52bf\u76f8\u5f53\u7684\u539f\u5b50\u5206\u8fa8\u7387\u3002\u4e3b\u52a8\u5b66\u4e60\u662f\u673a\u5668\u5b66\u4e60\u7684\u4e00\u4e2a\u5b50\u9886\u57df\uff0c\u5176\u4e2d\u65e0\u76d1\u7763\u673a\u5668\u5b66\u4e60\u4ee5\u6700\u5c11\u7684\u8bad\u7ec3\u914d\u7f6e\u5f97\u5230\u6700\u4f18\u7684\u6709\u76d1\u7763\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff08ML-IP\uff09\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u8fd1\u65e5\uff0c\u7f8e\u56fd\u963f\u8d21\u56fd\u5bb6\u5b9e\u9a8c\u5ba4Chris\u2009J. Benmore\uff08\u901a\u8baf\u4f5c\u8005\uff09\u7b49\u4eba<\/strong>\u62a5\u9053\u4e86\u4e00\u79cd\u95ed\u73af\u4e3b\u52a8\u5b66\u4e60\u65b9\u6848\uff0c\u5728\u6781\u7aef\u6761\u4ef6\u4e0b\u5c06\u5b9e\u9a8c\u548c\u7406\u8bba\u5efa\u6a21\u7684\u8fdb\u5c55\u7ed3\u5408\u8d77\u6765\uff0c\u5e76\u4e14\u4f9d\u6b21\u6539\u5584\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u76f4\u5230\u8986\u76d6\u5b9e\u9a8c\u9884\u5b9a\u7684\u76f8\u7a7a\u95f4\u4e3a\u6b62\u3002\u8be5\u65b9\u6848\u5305\u62ec\u4e09\u4e2a\u90e8\u5206\uff1a\uff081\uff09\u5728\u4e0d\u8d85\u8fc7\u7194\u878d\u6e29\u5ea6\u7684\u6761\u4ef6\u4e0b\u8fdb\u884c\u5b9e\u9a8c\u6d4b\u91cf\u96be\u7194\u6c27\u5316\u7269\u6837\u54c1\u3002\u6a21\u578b\u7ed3\u6784\u9002\u5408\u4e8e\u5728\u4e0d\u540c\u53c2\u8003\u6e29\u5ea6\u4e0b\u6bcf\u4e2a\u76f8\u7684\u4e2d\u5b50\u548cX\u5c04\u7ebf\u884d\u5c04\u6d4b\u91cf\u3002\u539f\u4f4d\u9ad8\u80fdX\u5c04\u7ebf\u884d\u5c04\u7528\u4e8e\u83b7\u5f97\u968f\u6e29\u5ea6\u53d8\u5316\u7684\u6676\u80de\u4f53\u79ef\u3002\uff082\uff09\u901a\u8fc7\u6a21\u578b\u7ed3\u6784\u521d\u59cb\u5316\u7684\u4e3b\u52a8\u5b66\u4e60\u65b9\u6848\u9a71\u52a8\u4e86\u5728\u5b9e\u9a8c\u6d4b\u91cf\u533a\u57df\u4e0a\u7684\u76f8\u7a7a\u95f4\u63a2\u7d22\u3002\uff083\uff09\u751f\u6210\u7684ML-IP\u53ef\u4ee5\u901a\u8fc7\u4e3b\u52a8\u5b66\u4e60\u65b9\u6848\u8fdb\u884c\u8fed\u4ee3\u6539\u8fdb\u3002\u4e3a\u8bc1\u660e\u6b64\u65b9\u6cd5\uff0c\u4f5c\u8005\u8003\u8651\u4e86\u4e00\u79cd\u4f20\u7edf\u7684\u8010\u706b\u6c27\u5316\u7269\u2014\u4e8c\u6c27\u5316\u94ea\uff08HfO2<\/sub>\uff09\uff08\u4e0e\u7814\u7a76\u6700\u591a\u7684ZrO2<\/sub>\u9676\u74f7\u662f\u540c\u8d28\u7ed3\u6784\uff09\u3002\u5728\u52a0\u70ed\u540e\uff0cHfO2<\/sub>\u7ecf\u5386\u4ece\u5355\u659c\u76f8\uff08m-HfO2<\/sub>\uff09\u5230\u56db\u65b9\u76f8\uff08t-HfO2<\/sub>\uff09\u5230\u7acb\u65b9\u76f8\uff08c-HfO2<\/sub>\uff09\u7684\u8f6c\u53d8\uff0c\u7136\u540e\u57282800 \u00b0C\u7194\u5316\u3002\u8be5\u65b9\u6cd5\u663e\u7740\u964d\u4f4e\u4e86\u6a21\u578b\u5f00\u53d1\u65f6\u95f4\u548c\u4eba\u529b\u6210\u672c\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a\u201cExperimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide\u201d<\/strong>\u53d1\u5e03\u5728\u56fd\u9645\u8457\u540d\u671f\u520aPhys. Rev. Lett.<\/strong>\u4e0a\u3002<\/p>\n

\u3010\u56fe\u6587\u89e3\u8bfb\u3011<\/strong><\/p>\n

\u56fe\u4e00\u3001\u5b9e\u9a8c\u9a71\u52a8\u7684\u5de5\u4f5c\u6d41\u7a0b<\/strong>
\n \"\"\uff081\uff09\u5229\u7528\u5355\u8f74\u6fc0\u5149\u52a0\u70ed\u7cfb\u7edf\uff0c\u5728\u7a7a\u6c14\u52a8\u529b\u5b66\u60ac\u6d6e\u7684HfO2<\/sub>\u6837\u54c1\u4e0a\u6d4b\u91cf\u4e86\u5bbd\u6e29\u5ea6\u8303\u56f4\u5185\u7684\u9ad8\u80fdx\u5c04\u7ebf\u548c\u4e2d\u5b50\u884d\u5c04\u56fe\uff1b<\/p>\n

\uff082\uff09\u57fa\u4e8e\u805a\u7c7b\u7684\u4e3b\u52a8\u5b66\u4e60\u80fd\u5728\u5e7f\u6cdb\u7684\u76f8\u7a7a\u95f4\u4e2d\u8fdb\u884c\u63a2\u7d22\uff1b<\/p>\n

\uff083\uff09\u8fed\u4ee3\u8bad\u7ec3\u548c\u62df\u5408\u65b9\u6cd5\u4e3a\uff082\uff09\u63d0\u4f9b\u53cd\u9988\u3002<\/p>\n

\u56fe\u4e8c\u3001\u5728\u6c29\u6c14\u6c14\u6c1b\u4e2d\u6d4b\u91cf\u7684HfO2\u7684\u5355\u659c\u76f8\uff08\u4e94\u8fb9\u5f62\uff09\u3001\u56db\u8fb9\u76f8\uff08\u4e09\u89d2\u5f62\uff09\u548c\u7acb\u65b9\u76f8\uff08\u6b63\u65b9\u5f62\uff09\u7684\u6676\u80de\u4f53\u79ef<\/strong><\/p>\n

\"\"<\/p>\n

\u56fe\u4e09\u3001\u4e0d\u540c\u5f62\u6001HfO2<\/sub>\u7684\u8868\u5f81<\/strong>
\n \"\"\uff08a\uff09X\u5c04\u7ebf\u884d\u5c04\u56fe\u4e0eGAP MD\u8ba1\u7b97\u7684\u4e24\u4e2a\u9ad8\u6e29\u76f8\u7684X\u5c04\u7ebf\u5f3a\u5ea6\uff08\u03bb=0.123-59 \u00c5\uff09\u76f8\u6bd4\uff0c\u884d\u5c04\u4e0e\u6a21\u62df\u6570\u636e\u7684\u5173\u7cfb\uff1b<\/p>\n

\uff08b\uff09\u975e\u6676\u6001\u548c\u6db2\u6001HfO2<\/sub>\u7684\u5b9e\u9a8c\u548c\u6a21\u62dfX\u5c04\u7ebf\u7ed3\u6784\u56e0\u5b50\uff1b<\/p>\n

\uff08c\uff09\u7eafHfO2<\/sub>\u76f8\u7684\u5b9e\u9a8c\u548c\u6a21\u62df\u4e2d\u5b50\u5bf9\u5206\u5e03\u51fd\u6570\u3002<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u4e00\u4e2a\u81ea\u52a8\u5316\u3001\u5b9e\u9a8c\u9a71\u52a8\u7684\u65b9\u6848\uff0c\u5e76\u4e14\u7528\u4e8e\u751f\u6210\u5178\u578b\u96be\u7194\u6c27\u5316\u7269\uff08HfO2<\/sub>\uff09\u7684\u591a\u76f8ML-IP\u8bc1\u660e\u4e86\u8be5\u6982\u5ff5\u3002\u8be5\u65b9\u6cd5\u5177\u6709\u4ee5\u4e0b\u660e\u663e\u7684\u4f18\u70b9\uff1a\uff081\uff09\u53ef\u4ee5\u4ece\u51f8\u5305\u6784\u9020\u6216\u4ece\u8bf8\u5982USPEX\u7684\u8fdb\u5316\u7b56\u7565\u4e2d\u83b7\u5f97\u7528\u4e8e\u521d\u59cb\u5316\u4ece\u5934\u7b97\u7684\u7a33\u5b9a\u7ed3\u6784\u3002\uff082\uff09\u8be5\u65b9\u6cd5\u901a\u8fc7\u4e0e\u5b9e\u9a8c\u6d4b\u91cf\u6570\u636e\u76f4\u63a5\u76f8\u8fde\uff0c\u6d88\u9664\u4e86\u8bad\u7ec3ML-IP\u6240\u9700\u7684\u91c7\u6837\u76f8\u7a7a\u95f4\u7684\u6b67\u4e49\u3002\uff083\uff09\u901a\u8fc7\u5b9e\u9a8c\u6d4b\u91cf\u76f4\u63a5\u9a8c\u8bc1\u6a21\u578b\u3002\uff084\uff09\u4e3b\u52a8\u5b66\u4e60\u53ef\u786e\u4fdd\u4ece\u5934\u5f00\u59cb\u5c31\u9700\u8981\u7a00\u758f\u914d\u7f6e\u624d\u80fd\u8fbe\u5230ML-IP\u3002\u7ed3\u679c\u8868\u660e\uff0c\u591a\u76f8\u7535\u52bf\u80fd\u591f\u4ece\u5934\u5f00\u59cb\u7cbe\u786e\u5730\u91cd\u73b0HfO2<\/sub>\u4ece\u5ba4\u6e29\u5230\u7194\u4f53\u7684\u7ed3\u6784\u548c\u52a8\u529b\u5b66\u6027\u8d28\u3002\u6a21\u62df\u7ed3\u679c\u7684\u51c6\u786e\u6027\u4ec5\u53d7\u7528\u4e8e\u751f\u6210\u8bad\u7ec3\u6570\u636e\u7684\u4ece\u5934\u7b97\u65b9\u6cd5\u7684\u9009\u62e9\u6240\u9650\u5236\uff0c\u5e76\u4e14\u53ef\u4ee5\u901a\u8fc7\u9009\u62e9\u66f4\u51c6\u786e\u7684\u91cf\u5b50\u5316\u5b66\u6280\u672f\u6765\u7cfb\u7edf\u5730\u63d0\u9ad8\u3002\u6700\u540e\uff0c\u81ea\u52a8\u5316\u65b9\u6848\u4e3a\u7814\u7a76\u5176\u4ed6\u96be\u7194\u6c27\u5316\u7269\u548c\u7c7b\u4f3c\u6750\u6599\u7c7b\u522b\u63d0\u4f9b\u4e86\u4e00\u4e2a\u7cfb\u7edf\u7684\u9014\u5f84\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aExperimentally Driven Automated Machine-Learned Interatomic Potential for a Refractory Oxide<\/a><\/strong>. Phys. Rev. Lett.<\/em>, 2021<\/strong>, DOI: 10.1103\/PhysRevLett.126.156002.<\/p>\n

\u672c\u6587\u7531CQR\u7f16\u8bd1\u3002<\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1\uff1atougao@cailiaoren.com.<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu.<\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u80cc\u666f\u4ecb\u7ecd\u3011 \u96be\u7194\u6c27\u5316\u7269\u662f\u9ad8\u6e29\u9676\u74f7\u6750\u6599\u3001\u70ed\u969c\u6d82\u5c42\u548c\u6838\u5e94\u7528\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\uff0c\u5b83\u4eec\u7684\u9ad8\u7194\u5316\u6e29\u5ea6\uff08Tm>1500 \u2103\uff09\u4e0d\u4ec5\u4f7f\u8010\u706b\u6750\u6599\u5177\u6709\u7edd\u7f18\u6027\u548c\u9632\u6b62\u6c27\u5316\u7684\u80fd\u529b\uff0c\u800c…<\/p>\n","protected":false},"author":7770,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[4658],"class_list":["post-222609","post","type-post","status-publish","format-standard","hentry","category-jiedu","tag-ml-ip"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/222609"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/7770"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=222609"}],"version-history":[{"count":6,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/222609\/revisions"}],"predecessor-version":[{"id":222634,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/222609\/revisions\/222634"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=222609"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=222609"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=222609"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}