{"id":125197,"date":"2018-02-15T06:30:15","date_gmt":"2018-02-14T22:30:15","guid":{"rendered":"\/\/m.iemloyee.com\/?p=125197"},"modified":"2018-02-14T20:46:35","modified_gmt":"2018-02-14T12:46:35","slug":"npj-computational-materials-%e5%bf%ab%e9%80%9f%e5%87%86%e7%a1%ae%e9%a2%84%e6%b5%8b%e6%99%b6%e6%a0%bc%e7%83%ad%e5%af%bc%e7%8e%87%e7%9a%84%e5%b0%8f%e6%8a%80%e5%b7%a7","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=125197","title":{"rendered":"npj Computational Materials: \u5feb\u901f\u51c6\u786e\u9884\u6d4b\u6676\u683c\u70ed\u5bfc\u7387\u7684\u201c\u5c0f\u6280\u5de7\u201d"},"content":{"rendered":"<p><strong>\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n<p>\u4ee5\u7279\u5b9a\u529f\u80fd\u3001\u6027\u8d28\u8fdb\u884c\u76ee\u6807\u5bfc\u5411\u7684\u6750\u6599\u8bbe\u8ba1\u662f\u4eba\u4eec\u4e00\u76f4\u4ee5\u6765\u7684\u52aa\u529b\u76ee\u6807\uff0c\u5176\u4e2d\u57fa\u4e8e\u5feb\u901f\u83b7\u53d6\u6750\u6599\u6027\u8d28\u8fdb\u884c\u7684\u9ad8\u901a\u91cf\u8ba1\u7b97\u662f\u4e00\u79cd\u91cd\u8981\u7684\u7814\u7a76\u9014\u5f84\u3002\u4ee5\u70ed\u5bfc\u7387\u8861\u91cf\u7684\u4f20\u70ed\u80fd\u529b\u662f\u6750\u6599\u7684\u4e00\u79cd\u57fa\u672c\u6027\u8d28\uff0c\u5728\u591a\u9886\u57df\u6709\u7740\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u5982\u7535\u5b50\u5668\u4ef6\u6563\u70ed\u3001\u70ed\u7535\u6027\u8d28\u3001\u76f8\u53d8\u5b58\u50a8\u7b49\u7b49\u3002\u56e0\u6b64\uff0c\u5feb\u901f\u51c6\u786e\u9884\u6d4b\u6750\u6599\u7684\u70ed\u5bfc\u7387\u53ef\u4ee5\u5e2e\u52a9\u4eba\u4eec\u9009\u53d6\u5408\u9002\u7684\u6750\u6599\uff0c\u6216\u8005\u5bf9\u6750\u6599\u7684\u4f20\u70ed\u6027\u8d28\u8fdb\u884c\u6709\u76ee\u7684\u7684\u8c03\u63a7\uff0c\u5bf9\u4e8e\u4f20\u70ed\u76f8\u5173\u7684\u7279\u5b9a\u5e94\u7528\u6709\u7740\u975e\u5e38\u8feb\u5207\u7684\u5e94\u7528\u9700\u6c42\u3002<\/p>\n<p>\u76ee\u524d\u8ba1\u7b97\u6750\u6599\u70ed\u5bfc\u7387\u7684\u4f17\u591a\u65b9\u6cd5\u4e2d\uff0c\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u975e\u7b80\u8c10\u6676\u683c\u52a8\u529b\u5b66\u65b9\u6cd5\u662f\u76f8\u5bf9\u7cbe\u5ea6\u6bd4\u8f83\u9ad8\uff0c\u4f7f\u7528\u6700\u5e7f\u6cdb\u7684\u65b9\u6cd5\u4e4b\u4e00\uff0c\u8fd9\u79cd\u65b9\u6cd5\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u529b\u8ba1\u7b97\u5f97\u5230\u4e8c\u9636\u3001\u4e09\u9636\u529b\u5e38\u6570\uff0c\u901a\u8fc7\u6c42\u89e3\u73bb\u5c14\u5179\u66fc\u8f93\u8fd0\u65b9\u7a0b\u5f97\u5230\u6750\u6599\u7684\u70ed\u5bfc\u7387\u3002\u4f46\u662f\u8fd9\u79cd\u65b9\u6cd5\u6240\u9700\u8ba1\u7b97\u91cf\u5f88\u9ad8\uff0c\u5c24\u5176\u662f\u4e3a\u4e86\u5f97\u5230\u6536\u655b\u7684\u70ed\u5bfc\u7387\uff0c\u539f\u5219\u4e0a\u5e94\u8be5\u5bf9\u4e09\u9636\u529b\u5e38\u6570\u8fdb\u884c\u622a\u65ad\u534a\u5f84\u6d4b\u8bd5\uff0c\u9009\u53d6\u5408\u9002\u7684\u622a\u65ad\u534a\u5f84\u4ee5\u5f97\u5230\u51c6\u786e\u7684\u70ed\u5bfc\u7387\uff0c\u5426\u5219\u6240\u5f97\u5230\u7684\u70ed\u5bfc\u7387\u504f\u5927\u6216\u8005\u7ed3\u679c\u4f1a\u968f\u683c\u70b9\u5bc6\u5ea6\u53d1\u6563\u3002\u5728\u5bf9\u4e09\u9636\u529b\u5e38\u6570\u8fdb\u884c\u622a\u65ad\u534a\u5f84\u6d4b\u8bd5\u65f6\uff0c\u6240\u5bf9\u5e94\u7684\u8ba1\u7b97\u91cf\u662f\u975e\u5e38\u5de8\u5927\u7684\uff0c\u4e3b\u8981\u539f\u56e0\u5728\u4e8e\uff1a<\/p>\n<p>1\uff09\u4e3a\u4e86\u907f\u514d\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6\u5e26\u6765\u7684\u5e72\u6270\uff0c\u4e09\u9636\u529b\u5e38\u6570\u8ba1\u7b97\u9700\u8981\u57fa\u4e8e\u8d85\u80de\u8fdb\u884c\uff0c\u56e0\u800c\u9700\u8981\u6269\u80de\uff0c\u6269\u80de\u4e4b\u540e\u539f\u5b50\u6570\u76ee\u4f1a\u589e\u52a0\u5f88\u591a\uff0c\u5bfc\u81f4\u8ba1\u7b97\u590d\u6742\u5ea6\u589e\u52a0\uff1b<\/p>\n<p>2\uff09\u8ba1\u7b97\u4e09\u9636\u529b\u5e38\u6570\u6240\u91c7\u7528\u7684\u6709\u9650\u4f4d\u79fb\u5dee\u5206\u6cd5\u9700\u8981\u5728\u8d85\u80de\u4e2d\u9009\u62e9\u4e24\u4e2a\u539f\u5b50\u5206\u522b\u8fdb\u884c\u4f4d\u79fb\uff0c\u5373\u4f7f\u8003\u8651\u4e86\u5404\u79cd\u5bf9\u79f0\u6027\uff0c\u53ef\u80fd\u7684\u7ec4\u5408\u6570\u76ee\u4ecd\u7136\u5f88\u591a\uff0c\u4ecd\u9700\u8981\u8fdb\u884c\u591a\u6b21\u8d85\u80de\u529b\u8ba1\u7b97\uff1b<\/p>\n<p>3\uff09\u8fdb\u884c\u622a\u65ad\u6d4b\u8bd5\u65f6\uff0c\u968f\u7740\u622a\u65ad\u534a\u5f84\u7684\u9010\u6e10\u589e\u52a0\uff0c\u4f9d\u6b21\u6d4b\u8bd5\u5b8c\u5168\u90e8\u7684\u622a\u65ad\u534a\u5f84\u6240\u7d2f\u79ef\u7684\u8ba1\u7b97\u91cf\u662f\u975e\u7ebf\u6027\u589e\u52a0\u7684\uff0c\u5c24\u5176\u662f\u5bf9\u4e8e\u6bd4\u8f83\u590d\u6742\u7684\u7cfb\u7edf\uff0c\u622a\u65ad\u6d4b\u8bd5\u6700\u7ec8\u4f1a\u5bfc\u81f4\u5f88\u5927\u7684\u8ba1\u7b97\u91cf\u3002<\/p>\n<p>\u8fd9\u79cd\u5de8\u5927\u7684\u8ba1\u7b97\u8d44\u6e90\u6d88\u8017\uff0c\u5bf9\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u975e\u7b80\u8c10\u6676\u683c\u52a8\u529b\u5b66\u65b9\u6cd5\u7684\u5e7f\u6cdb\u5e94\u7528\u662f\u4e00\u4e2a\u6311\u6218\uff0c\u5c24\u5176\u662f\u5728\u9700\u8981\u5feb\u901f\u51c6\u786e\u8ba1\u7b97\u6676\u683c\u70ed\u5bfc\u7387\u65f6\u3002<br \/>\n \u2003<br \/>\n <strong>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n<p>\u8fd1\u65e5\uff0c<strong>\u5fb7\u56fd\u4e9a\u741b\u5de5\u5927\u79e6\u5149\u7167\u548c\u80e1\u660e<\/strong>\uff08<strong>\u901a\u8baf\u4f5c\u8005<\/strong>\uff09\u63d0\u51fa\u4e86\u4e00\u79cd\u9ad8\u6548\u5feb\u901f\u8ba1\u7b97\u70ed\u5bfc\u7387\u7684\u65b9\u6cd5\uff0c\u901a\u8fc7\u5206\u6790\u66f4\u52a0\u5bb9\u6613\u83b7\u5f97\u7684\u4e8c\u9636\u7b80\u8c10\u529b\u5e38\u6570\uff0c\u53ef\u4ee5\u76f4\u63a5\u786e\u5b9a\u622a\u65ad\u534a\u5f84\u5e94\u53d6\u7684\u6570\u503c\uff0c\u4ece\u800c\u907f\u514d\u505a\u7e41\u6742\u8017\u65f6\u7684\u4e09\u9636\u529b\u5e38\u6570\u622a\u65ad\u534a\u5f84\u6d4b\u8bd5\u3002\u540c\u65f6\uff0c\u4f5c\u8005\u8fd8\u63d0\u51fa\u4e86\u4e00\u79cd\u91cd\u5efa\u4e09\u9636\u529b\u5e38\u6570\u7684\u65b9\u6cd5\uff0c\u5728\u5927\u622a\u65ad\u534a\u5f84\u4e0b\u505a\u5b8c\u529b\u8ba1\u7b97\u4e4b\u540e\uff0c\u5c0f\u8fd1\u90bb\u4e0b\u7684\u529b\u5e38\u6570\u53ef\u4ee5\u76f4\u63a5\u91cd\u5efa\u5f97\u5230\uff0c\u800c\u4e0d\u9700\u8981\u518d\u53bb\u91cd\u590d\u505a\u8017\u65f6\u7684\u529b\u8ba1\u7b97\u3002\u800c\u5728\u5c0f\u622a\u65ad\u534a\u5f84\u4e0b\u505a\u5b8c\u529b\u8ba1\u7b97\u4e4b\u540e\uff0c\u5927\u8fd1\u90bb\u4e0b\u7684\u529b\u5e38\u6570\u53ef\u4ee5\u901a\u8fc7\u5c11\u91cf\u7684\u589e\u91cf\u529b\u8ba1\u7b97\u540e\u91cd\u5efa\u5f97\u5230\uff0c\u800c\u4e0d\u9700\u8981\u505a\u5168\u90e8\u5b8c\u6574\u7684\u529b\u8ba1\u7b97\u3002\u57fa\u4e8e\u4f5c\u8005\u63d0\u51fa\u7684\u8fd9\u79cd\u65b9\u6cd5\uff0c\u53ef\u4ee5\u5feb\u901f\u51c6\u786e\u7684\u8ba1\u7b97\u5f97\u5230\u6750\u6599\u7684\u70ed\u5bfc\u7387\u3002\u5bf9\u4e8e\u5178\u578b\u7684\u7cfb\u7edf\uff0c\u6bd4\u5982\u9ed1\u78f7\u70ef\uff0cSnSe\u7b49\uff0c\u57fa\u4e8e\u4e0a\u8ff0\u65b9\u6cd5\u7684\u8ba1\u7b97\u6548\u7387\u53ef\u4ee5\u63d0\u9ad8\u4e00\u4e2a\u91cf\u7ea7\u4ee5\u4e0a\u3002\u5728\u6587\u4e2d\uff0c\u4f5c\u8005\u8fd8\u8ba8\u8bba\u4e86\u4e8c\u7ef4\u6750\u6599\u4e2d\u5e7f\u6cdb\u5b58\u5728\u7684\u70ed\u5bfc\u7387\u53d1\u6563\u6536\u655b\u95ee\u9898\u3002<\/p>\n<p><b>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/b><br \/>\n \u2003<br \/>\n <strong>\u56fe1\uff1a\u57fa\u4e8e\u6240\u63d0\u51fa\u7684\u65b0\u65b9\u6cd5\u8fdb\u884c\u8ba1\u7b97\uff0c\u76f8\u5bf9\u4e8e\u4f20\u7edf\u65b9\u6cd5\u6240\u5f97\u5230\u7684\u6548\u7387\u63d0\u5347\u7ed3\u679c\u3002<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-125200\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/1-12.png\" alt=\"\" width=\"600\" height=\"472\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/1-12.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/1-12-300x236.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: left;\">\u7cfb\u7edf\u8d8a\u590d\u6742\uff0c\u6240\u9700\u8981\u622a\u65ad\u534a\u5f84\u8d8a\u5927\uff0c\u6240\u83b7\u5f97\u52a0\u901f\u6bd4\u8d8a\u5927\u3002\u5bf9\u4e8e\u5178\u578b\u7684\u7cfb\u7edf\uff0c\u52a0\u901f\u6bd4\u4e00\u822c\u4e3a\u4e00\u4e2a\u91cf\u7ea7\u5de6\u53f3\u3002<br \/>\n \u2003<br \/>\n <strong>\u56fe2\uff1a\u6240\u63d0\u51fa\u65b9\u6cd5\u5728\u9ed1\u78f7\u70ef\u7cfb\u7edf\u4e2d\u7684\u5e94\u7528\u3002<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-125201\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/2-13.png\" alt=\"\" width=\"600\" height=\"642\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/2-13.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/02\/2-13-280x300.png 280w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>a<\/strong>\uff09\u539f\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u5f3a\u5ea6\u968f\u622a\u65ad\u534a\u5f84\u7684\u53d8\u5316\uff0c\u5f3a\u76f8\u4e92\u4f5c\u7528\u53ea\u5b58\u5728\u4e8e\u5c0f\u4e8e6\u57c3\u7684\u533a\u57df\u3002\u63d2\u56fe\u4e3a\u539f\u5b50\u4f4d\u79fb\u5bfc\u81f4\u7684\u7535\u8377\u5bc6\u5ea6\u6270\u52a8\uff0c\u4ece\u4e2d\u53ef\u4ee5\u53cd\u6620\u957f\u7a0b\u76f8\u4e92\u4f5c\u7528\u3002<\/p>\n<p>\n <strong>b<\/strong>\uff09\u70ed\u5bfc\u7387\u968f\u622a\u65ad\u534a\u5f84\u7684\u53d8\u5316\uff0c\u5176\u4e2d\u5bf9\u6bd4\u4e86\u76f4\u63a5\u8ba1\u7b97\u548c\u91cd\u5efa\u529b\u5e38\u6570\u5f97\u5230\u7684\u7ed3\u679c\u3002\u70ed\u5bfc\u7387\u5728\u5927\u4e8e6\u57c3\u7684\u622a\u65ad\u534a\u5f84\u4e0b\u6536\u655b\uff0c\u4e0ea\uff09\u56fe\u53cd\u6620\u7684\u539f\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u5f3a\u5ea6\u76f8\u4e00\u81f4\u3002<br \/>\n \u2003<br \/>\n <strong>\u6587\u732e\u94fe\u63a5\uff1a<a href=\"https:\/\/www.nature.com\/articles\/s41524-017-0058-3\" target=\"_blank\" rel=\"noopener\">Guangzhao Qin and Ming Hu*, Accelerating evaluation of converged lattice thermalconductivity, npj Computational Materials (2018) 4:3 ; doi:10.1038\/s41524-017-0058-3<\/a><\/strong><\/p>\n<p>\u672c\u6587\u7531\u7403\u7403\u59d0\u4f9b\u7a3f\u3002<\/p>\n<p>\u6750\u6599\u4eba\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c<a href=\"\/\/m.iemloyee.com\/25127.html\" target=\"_blank\" 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