{"id":155682,"date":"2018-10-08T06:29:06","date_gmt":"2018-10-07T22:29:06","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=155682"},"modified":"2018-10-08T00:53:10","modified_gmt":"2018-10-07T16:53:10","slug":"%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e5%9c%a8%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e4%b8%ad%e7%9a%84%e5%ba%94%e7%94%a8","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=155682","title":{"rendered":"\u76d8\u70b9\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u5728\u6750\u6599\u79d1\u5b66\u4e0a\u7684\u5e94\u7528\u8fdb\u5c55"},"content":{"rendered":"<p>\u7b2c\u4e00\u6027\u539f\u7406\u5176\u5b9e\u662f\u53e4\u5e0c\u814a\u54f2\u5b66\u5bb6\u4e9a\u91cc\u58eb\u591a\u5fb7\u63d0\u51fa\u7684\u4e00\u4e2a\u54f2\u5b66\u672f\u8bed\uff1a\u6bcf\u4e2a\u7cfb\u7edf\u4e2d\u5b58\u5728\u4e00\u4e2a\u6700\u57fa\u672c\u7684\u547d\u9898\uff0c\u5b83\u4e0d\u80fd\u88ab\u8fdd\u80cc\u6216\u5220\u9664\u3002<\/p>\n<p>\u56fe1 \u4e9a\u91cc\u58eb\u591a\u5fb7<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/ya.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155687\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/ya.png\" alt=\"\" width=\"238\" height=\"316\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/ya.png 238w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/ya-226x300.png 226w\" sizes=\"(max-width: 238px) 100vw, 238px\" \/><\/a><\/p>\n<p>\u5728\u6750\u6599\u79d1\u5b66\u9886\u57df\u4e2d\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u662f\u6307\u6839\u636e\u539f\u5b50\u6838\u548c\u7535\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u539f\u7406\u53ca\u5176\u57fa\u672c\u8fd0\u52a8\u89c4\u5f8b\uff0c\u8fd0\u7528\u91cf\u5b50\u529b\u5b66\uff0c\u4ece\u5177\u4f53\u8981\u6c42\u51fa\u53d1\uff0c\u7ecf\u8fc7\u4e00\u7cfb\u5217\u8fd1\u4f3c\u5904\u7406\u540e\u76f4\u63a5\u6c42\u89e3Schrodinger\u6ce2\u52a8\u65b9\u7a0b\u5f97\u5230\u7535\u5b50\u7ed3\u6784\uff0c\u4ece\u800c\u7cbe\u786e\u5730\u83b7\u5f97\u4f53\u7cfb\u7684\u7269\u7406\u548c\u5316\u5b66\u6027\u8d28\uff0c\u9884\u6d4b\u5fae\u89c2\u4f53\u7cfb\u7684\u72b6\u6001\u548c\u6027\u8d28\u3002\u4f46\u6c42\u89e3\u8fc7\u7a0b\u975e\u5e38\u56f0\u96be\uff0c\u4e3a\u6b64\uff0cBorn-Oppenheimer\u63d0\u51fa\u4e86\u7edd\u70ed\u8fd1\u4f3c\uff0c\u5373\u5c06\u6574\u4e2a\u95ee\u9898\u5206\u4e3a\u7535\u5b50\u548c\u6838\u7684\u8fd0\u52a8\u6765\u8003\u8651\uff0c\u8003\u8651\u7535\u5b50\u8fd0\u52a8\u65f6\u539f\u5b50\u6838\u5904\u4e8e\u77ac\u65f6\u4f4d\u7f6e\uff0c\u800c\u8003\u8651\u539f\u5b50\u6838\u7684\u8fd0\u52a8\u65f6\u5219\u4e0d\u8003\u8651\u7535\u5b50\u5728\u7a7a\u95f4\u7684\u5177\u4f53\u5206\u5e03\u3002\u5bf9\u4e8eN\u4e2a\u7535\u5b50\u7684\u7cfb\u7edf\uff0c\u5176\u6c42\u89e3\u4ecd\u7136\u975e\u5e38\u56f0\u96be\uff0c\u56e0\u6b64\u63d0\u51fa\u4e86\u5355\u7535\u5b50\u8fd1\u4f3c\uff0c\u5373\u53ea\u8003\u8651\u4e00\u4e2a\u7535\u5b50\uff0c\u800c\u628a\u5176\u4ed6\u7535\u5b50\u5bf9\u5b83\u7684\u4f5c\u7528\u8fd1\u4f3c\u5730\u5904\u7406\u6210\u67d0\u79cd\u5f62\u5f0f\u7684\u52bf\u573a\uff0c\u8fd9\u6837\u5c31\u8f6c\u5316\u4e3a\u5355\u7535\u5b50\u95ee\u9898\uff0c\u5373\u5e73\u5747\u573a\u8fd1\u4f3c<sup>[1,2]<\/sup>\u3002<\/p>\n<p>\u7b2c\u4e00\u6027\u539f\u7406\u5c31\u662f\u5728\u7edd\u70ed\u8fd1\u4f3c\u548c\u5355\u7535\u5b50\u8fd1\u4f3c\u7684\u57fa\u7840\u4e0a\uff0c\u901a\u8fc7\u81ea\u6d3d\u8ba1\u7b97\u6765\u6c42\u89e3\u63cf\u8ff0\u5fae\u89c2\u7c92\u5b50\u7684\u8fd0\u52a8\u89c4\u5f8b\u7684\u859b\u5b9a\u8c14\u65b9\u7a0b\u3002\u54c8\u7279\u91cc-\u798f\u514b\uff08Hartree-Fock\uff09\u8fd1\u4f3c\u662f\u5e73\u5747\u573a\u8fd1\u4f3c\u7684\u4e00\u79cd\uff0c\u5b83\u5ffd\u7565\u4e86\u7535\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u628a\u7535\u5b50\u89c6\u4e3a\u5728\u79bb\u5b50\u52bf\u573a\u548c\u5176\u4ed6\u7535\u5b50\u7684\u5e73\u5747\u52bf\u573a\u4e2d\u7684\u8fd0\u52a8\uff0c\u8fd9\u79cd\u8fd1\u4f3c\u4f7f\u8ba1\u7b97\u7cbe\u5ea6\u53d7\u5230\u4e00\u5b9a\u7684\u9650\u5236\u30021964\u5e74\uff0cHohenberg\u548cKohn\u63d0\u51fa\u4e86\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u8fd9\u4e00\u7406\u8bba\u5de7\u5999\u5730\u5c06\u7535\u5b50\u4e4b\u95f4\u7684\u4ea4\u6362\u5173\u8054\u52bf\u8868\u793a\u4e3a\u5bc6\u5ea6\u6cdb\u51fd\u7684\u5f62\u5f0f\uff0c\u4ece\u800c\u4f7f\u5f97\u6750\u6599\u7684\u6027\u8d28\u53ef\u4ee5\u7531\u7535\u5b50\u5bc6\u5ea6\u6c42\u51fa\u3002\u6b64\u540e\uff0cKohn\u548cSham\uff08\u6c88\u5415\u4e5d\uff09\u5f97\u5230\u4e86\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u4e2d\u7684\u5355\u7535\u5b50\u65b9\u7a0b\uff0c\u5373Kohn-Sham\uff08KS\uff09\u65b9\u7a0b\uff0c\u4f7f\u5f97\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5f97\u4ee5\u5b9e\u9645\u5e94\u7528<sup>[3,4]<\/sup>\u3002\u672c\u6587\u5927\u6982\u6c47\u603b\u4e86\u7b2c\u4e00\u6027\u539f\u7406\u5728\u4ee5\u4e0b\u65b9\u9762\u7684\u6700\u65b0\u5e94\u7528\u8fdb\u5c55\uff1a<\/p>\n<p><strong>\u6676\u4f53\u7ed3\u6784\u53c2\u6570\u548c\u6784\u578b\u7684\u8ba1\u7b97<\/strong><\/p>\n<p>\u6676\u4f53\u7ed3\u6784\u662f\u4e86\u89e3\u6750\u6599\u6700\u57fa\u672c\u6027\u8d28\u7684\u57fa\u7840\uff0c\u5c24\u5176\u5bf9\u63ed\u793a\u6750\u6599\u5fae\u89c2\u7ed3\u6784\u4e0e\u5f39\u6027\u3001\u7535\u5b50\u3001\u58f0\u5b50\u548c\u70ed\u529b\u5b66\u7b49\u672c\u5f81\u6027\u8d28\u5173\u7cfb\u5177\u6709\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/p>\n<p>Leineweber\u548cT. Hickel\u7b49\u4eba\u5229\u7528\u7a77\u4e3e\u6cd5\u5bf9Fe<sub>4<\/sub>N\u548cFe<sub>4<\/sub>C\u53ef\u80fd\u7684\u7ed3\u6784\u8fdb\u884c\u4e86DFT\u8ba1\u7b97\u5206\u6790\uff0c\u8003\u8651\u4e86Fe\u539f\u5b50\u7684fcc\u6392\u5217\u548cN\/C\u539f\u5b50\u5728\u516b\u9762\u4f53\u4e0a\u7684\u4f4d\u7f6e\uff0c\u5176\u4e2d\uff0c\u90e8\u5206\u7ed3\u6784\u53ef\u4ee5\u901a\u8fc7Bain\u7578\u53d8\u5f97\u5230\u7a33\u5b9a\uff0cC\u539f\u5b50\u5728bcc\u4e2d\u5448\u73b0\u51faZener\u578b\u5e8f\u5217\uff0c\u89c1\u56fe2\uff0c\u5e76\u63ed\u793a\u4e86\u95f4\u9699\u539f\u5b50\u6709\u5e8f\u5316\u503e\u5411\u7684\u7279\u5f81\u5dee\u5f02\uff0c\u8fd9\u4e0e\u8bd5\u9a8c\u89c2\u5bdf\u5230\u7684\u5965\u6c0f\u4f53\u7ed3\u6784\u5dee\u5f02\u76f8\u4e00\u81f4<sup>[5]<\/sup>\u3002<\/p>\n<p>\u56fe2 \u4e24\u79cdFe\u539f\u5b50\uff08\u84dd\u8272\uff09\u7684fct\uff08face-centred tetragonal\uff09\u6392\u5217<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft2.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155688\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft2.png\" alt=\"\" width=\"529\" height=\"305\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft2.png 529w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft2-300x173.png 300w\" sizes=\"(max-width: 529px) 100vw, 529px\" \/><\/a><\/p>\n<p><strong>\u5408\u91d1\u76f8\u7a33\u5b9a\u6027\u7684\u8ba1\u7b97<\/strong><\/p>\n<p>\u8fd0\u7528\u57fa\u4e8e\u8d85\u8d5d\u52bf\u5e73\u9762\u6ce2\u7684\u7b2c\u4e00\u6027\u539f\u7406\u603b\u80fd\u65b9\u6cd5\u5bf9\u6676\u4f53\u76f8\u7ed3\u6784\u8fdb\u884c\u7814\u7a76\uff0c\u5e76\u5f97\u51fa\u4e0d\u540c\u5806\u579b\u6b21\u5e8f\u7684\u5fae\u89c2\u7ed3\u6784\u7684\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\uff0c\u4ece\u800c\u9884\u6d4b\u51fa\u53ef\u80fd\u5b58\u5728\u7684\u6700\u7a33\u5b9a\u7ed3\u6784\u662f\u8bbe\u8ba1\u548c\u5f00\u53d1\u65b0\u578b\u6750\u6599\u7684\u91cd\u8981\u624b\u6bb5\u3002<\/p>\n<p>\u4f8b\u5982\uff0cZhilin Li, Chunyang Xia\u7b49\u4eba\u5bf9\u8584\u819c\u592a\u9633\u80fd\u7535\u6c60\u5438\u6536\u5c42\u6750\u6599Cu<sub>2<\/sub>ZnSnS<sub>4<\/sub>\u7684\u76f8\u7a33\u5b9a\u6027\u8fdb\u884c\u4e86\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\uff0c\u4ed6\u4eec\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u5728\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\uff08GGA\uff09\u4e0b\uff0c\u5229\u7528PBE\u4ea4\u6362\u5173\u8054\u52bf\u8ba1\u7b97\u4e86Cu-Zn-Sn-S\u5408\u91d1\u4f53\u7cfb\u7684\u6676\u683c\u53c2\u6570\u548c\u603b\u80fd\u91cf\uff0c\u5e76\u5efa\u7acb\u4e86Cu-Zn-Sn-S\u5408\u91d1\u4e2d\u53ef\u80fd\u76f8\u7684\u8ba1\u7b97\u6a21\u578b\u548c\u751f\u6210\u80fd\uff0c\u7ed3\u679c\u5982\u56fe3\u548c\u88681\u6240\u793a\uff0c\u8be5\u7814\u7a76\u4e3a\u8584\u819c\u590d\u5408\u592a\u9633\u80fd\u7535\u6c60\u7684Cu-Zn-Sn-S\u5408\u91d1\u7684\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u6307\u5bfc\uff0c\u8be5\u6a21\u578b\u548c\u8ba1\u7b97\u65b9\u6cd5\u4e5f\u53ef\u4ee5\u6269\u5c55\u5230\u5176\u4ed6\u5408\u91d1\u7cfb\u7edf\u7684\u76f8\u7a33\u5b9a\u6027\u9884\u6d4b<sup>[6]<\/sup>\u3002<\/p>\n<p>\u56fe3 64\u4e2aZn<sub>Cu<\/sub>\u53d6\u4ee3\u7f3a\u9677\u7684\u8d85\u6676\u683c\u7ed3\u6784\u6a21\u578b<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft3.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155689\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft3.png\" alt=\"\" width=\"529\" height=\"327\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft3.png 529w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft3-300x185.png 300w\" sizes=\"(max-width: 529px) 100vw, 529px\" \/><\/a><\/p>\n<p>\u88681\u4f18\u5316\u7684\u8d85\u6676\u683c\u7ed3\u6784\u53ca\u5176\u603b\u80fd\u91cf\u7684\u8ba1\u7b97\u7ed3\u679c<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft4.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155690\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft4.png\" alt=\"\" width=\"454\" height=\"141\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft4.png 454w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft4-300x93.png 300w\" sizes=\"(max-width: 454px) 100vw, 454px\" \/><\/a><\/p>\n<p><strong>\u7535\u5b50\u7ed3\u6784<\/strong><\/p>\n<p>\u5bf9\u4e8e\u7a33\u5b9a\u7ed3\u6784\u800c\u8a00\uff0c\u8ba1\u7b97\u6750\u6599\u4ef7\u7535\u5b50\u5bc6\u5ea6\u5206\u5e03\u5bf9\u4e8e\u7406\u89e3\u539f\u5b50\u95f4\u7684\u6210\u952e\u53ca\u79bb\u5316\u7a0b\u5ea6\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002<\/p>\n<p>Benkabou\u548cH. Rached\u7b49\u4eba\u5229\u7528\u7b2c\u4e00\u539f\u7406\u8ba1\u7b97\u4e86\u56db\u5143CoRhMnZ\uff08Z = Al\uff0cGa\uff0cGe\u548cSi\uff09Heusler\u5408\u91d1\uff08\u4e00\u7c7b\u91d1\u5c5e\u95f4\u5316\u5408\u7269\uff0c\u53ef\u63cf\u8ff0\u4e3aX<sub>2<\/sub>YZ\u6216XX<sub>0<\/sub>YZ\uff0c\u5176\u4e2d\uff0cX\u3001X<sub>0<\/sub>\u548cY\u662f\u8fc7\u6e21\u91d1\u5c5e\u5143\u7d20\uff0cZ\u662f\u2162\u3001\u2163\u6216\u2164\u65cf\u5143\u7d20\uff0c\u4e00\u822c\u6240\u542b\u7684\u5143\u7d20\u662f\u975e\u94c1\u78c1\u6027\u7684\uff0c\u4f46\u662f\u5316\u5408\u7269\u5374\u5448\u73b0\u51fa\u94c1\u78c1\u6027\uff09\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u8ba1\u7b97\u91c7\u7528\u5168\u7535\u52bf\u7ebf\u6027\u7f00\u52a0\u5e73\u9762\u6ce2\u65b9\u6cd5\uff08FLAPW\uff09\u548cGGA-PBE\u8fd1\u4f3c\u3002\u56fe4\u7ed9\u51fa\u4e86\u76f8\u5e94\u7ed3\u6784\u7684\u6001\u5bc6\u5ea6\u8ba1\u7b97\u7ed3\u679c\uff0c\u8868\u660e\u8fd9\u4e9b\u5316\u5408\u7269\u5728\u5c11\u6570\u6001\u5e26\u4e2d\u8868\u73b0\u534a\u91d1\u5c5e\u94c1\u78c1\u4f53\uff0cCoRhMnGe\u548cCoRhMnSi\u5316\u5408\u7269\u53ca\u5176\u78c1\u77e9\u4e0eSlater-Pauling\u5b9a\u5f8b\u57fa\u672c\u4e00\u81f4\uff0c\u8868\u660e\u5b83\u4eec\u7684\u534a\u91d1\u5c5e\u6027\u548c\u9ad8\u81ea\u65cb\u6781\u5316\uff0c\u9664CoRhMnSi\u5916\uff0c\u8fd9\u4e9b\u5316\u5408\u7269\u5728Y-I\u578b\u7ed3\u6784\u4e2d\u662f\u7a33\u5b9a\u7684<sup>[7]<\/sup>\u3002<\/p>\n<p>\u56fe3 CoRhMnZ\uff08Z = Al\uff0cGa\uff0cGe\u548cSi\uff09\u7a33\u5b9a\u7ed3\u6784\u7684\u603b\u6001\u5bc6\u5ea6\u548c\u5c40\u57df\u6001\u5bc6\u5ea6<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft5.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155691\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft5.png\" alt=\"\" width=\"537\" height=\"535\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft5.png 537w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft5-150x150.png 150w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft5-300x300.png 300w\" sizes=\"(max-width: 537px) 100vw, 537px\" \/><\/a><\/p>\n<p>Song\u7b49\u4eba\u5229\u7528\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u4e86TiN\u8584\u819c\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u5982\u56fe4\u6240\u793a\uff0c\u80fd\u5e26\u662f\u7531Studio Studio\uff08MS\uff09\u7a0b\u5e8f\u6a21\u62df\u7684\uff0c\u5e76\u8ba1\u7b97\u4e86\u603b\u6001\u5bc6\u5ea6\uff08DOS\uff09\u3001\u4ecb\u7535\u51fd\u6570\u3001\u5438\u6536\u548c\u53cd\u5c04\u7387\u3002\u7ed3\u679c\u8868\u660e\uff0c\u8d39\u7c73\u80fd\uff08EF\uff09\u901a\u8fc7\u80fd\u7ea7\u5206\u5e03\u5bc6\u96c6\u7684\u80fd\u5e26\uff0c\u4e14\u603b\u6001\u5bc6\u5ea6\u4e0eEF\u76f8\u4ea4\uff0c\u8868\u660eTiN\u7531Ti-3d\u6001\u7684\u7535\u5b50\u5b66\u6027\u8d28\u51b3\u5b9a\u4e86\u5176\u5177\u6709\u7c7b\u91d1\u5c5e\u6027\u8d28<sup>[8]<\/sup>\u3002<\/p>\n<p>\u56fe4 TiN\u8584\u819c\u7684\u80fd\u5e26\u7ed3\u6784\uff08a\uff09\uff0c\u5168\u6001\u5bc6\u5ea6\uff08b\uff09\u548c\u5c40\u57df\u6001\u5bc6\u5ea6\uff08c\uff09<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft6.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155692\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft6.png\" alt=\"\" width=\"529\" height=\"160\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft6.png 529w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft6-300x91.png 300w\" sizes=\"(max-width: 529px) 100vw, 529px\" \/><\/a><\/p>\n<p><strong>\u529b\u5b66\u6027\u80fd\u7684\u8ba1\u7b97<\/strong><\/p>\n<p>\u5f39\u6027\u5e38\u6570C<sub>ij<\/sub>\u662f\u63cf\u8ff0\u6750\u6599\u529b\u5b66\u6027\u80fd\u7684\u57fa\u672c\u53c2\u6570\uff0c\u5b83\u4e0e\u57fa\u672c\u56fa\u6001\u73b0\u8c61\u5bc6\u5207\u76f8\u5173\uff0c\u5982\u539f\u5b50\u95f4\u952e\u5408\u3001\u72b6\u6001\u65b9\u7a0b\u548c\u58f0\u5b50\u5149\u8c31\u7b49\uff0c\u4e5f\u4e0e\u6bd4\u70ed\u3001\u70ed\u81a8\u80c0\u3001\u5fb7\u62dc\u6e29\u5ea6\u548cGr\u00fcneisen\u53c2\u6570\u7b49\u70ed\u529b\u5b66\u6027\u8d28\u76f8\u5173\u3002\u7406\u8bba\u4e0a\uff0c\u5b58\u572821\u4e2a\u72ec\u7acb\u7684\u5f39\u6027\u5e38\u6570Cij\uff0c\u4f46\u662f\u7acb\u65b9\u6676\u4f53\u7684\u5bf9\u79f0\u6027\u4f7f\u8fd9\u4e2a\u6570\u503c\u4ec5\u51cf\u5c11\u52303\uff08C<sub>11<\/sub>\u3001C<sub>12<\/sub>\u548cC<sub>44<\/sub>\uff09\uff0c\u901a\u8fc7\u5f39\u6027\u5e38\u6570\u5bfc\u51fa\u526a\u5207\u6a21\u91cfG\u3001\u6768\u6c0f\u6a21\u91cfE\u548c\u6cca\u677e\u6bd4n\u7b49\uff0c\u7136\u540e\u4ece\u5e73\u5747\u58f0\u901fV<sub>m<\/sub>\u4f30\u7b97\u5fb7\u62dc\u6e29\u5ea6\uff1a<\/p>\n<p>\u5f0f\u4e2d\uff0cH\u662f\u666e\u6717\u514b\u5e38\u6570\uff0cK<sub>B<\/sub>\u662f\u73bb\u5c14\u5179\u66fc\u5e38\u6570\uff0cV<sub>a<\/sub>\u662f\u539f\u5b50\u4f53\u79ef\uff0cV<sub>m<\/sub>\u53ef\u4ee5\u901a\u8fc7Navier\u65b9\u7a0b\u4e2d\u7684\u526a\u5207\u6a21\u91cfG\u548c\u4f53\u79ef\u6a21\u91cfB\u83b7\u5f97\u7684\u7eb5\u5411\u548c\u6a2a\u5411\u58f0\u901fv<sub>l<\/sub>\u548cv<sub>t<\/sub>\u786e\u5b9a\u3002<\/p>\n<p>\u4f8b\u5982\uff0cShuo Huang\u7b49\u4eba\u7ed3\u5408\u7b2c\u4e00\u6027\u539f\u7406\u786e\u5b9a\u4e86FeCrCoMnAl<sub>x<\/sub>\uff080.6\u2264\u22641.5\uff09\u9ad8\u71b5\u5408\u91d1\u4f53\u5fc3\u7acb\u65b9\u56fa\u6eb6\u4f53\u76f8\u5728[001]\u65b9\u5411\u7684\u5f39\u6027\u53c2\u6570\u548c\u7406\u60f3\u62c9\u4f38\u5f3a\u5ea6\uff0c\u7ed3\u679c\u5982\u56fe5\u6240\u793a\u3002\u5728\u6240\u8003\u8651\u7684\u7ec4\u6210\u8303\u56f4\u5185\uff0c\u53d1\u73b0bcc\u7ed3\u6784\u5177\u6709\u6bd4\u94c1\u78c1\u548c\u987a\u78c1\u72b6\u6001\u7684fcc\u548chcp\u7ed3\u6784\u66f4\u4f4e\u7684\u80fd\u91cf\u3002\u57fa\u4e8e\u7406\u8bba\u5c45\u91cc\u6e29\u5ea6\uff0c\u9884\u8ba1\u6240\u6709\u5408\u91d1\u5728\u5ba4\u6e29\u4e0b\u90fd\u662f\u94c1\u78c1\u6027\u7684\uff0c\u5728[001]\u65b9\u5411\u4e0a\u7684\u7406\u60f3\u62c9\u4f38\u5f3a\u5ea6\u9884\u8ba1\u5728\u6700\u5927\u5e94\u53d8\u7ea69\uff05\u65f6\u4e3a7.7GPa\uff0c\u901a\u8fc7\u964d\u4f4eAl\u6d53\u5ea6\u53ef\u4ee5\u8fdb\u4e00\u6b65\u63d0\u9ad8\u5176\u5f3a\u5ea6<sup>[9]<\/sup>\u3002<\/p>\n<p>\u56fe5 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\u4e0d\u540c\u7ed3\u6784\u7684\u7535\u8377\u5bc6\u5ea6\u5dee\u7684\u7b49\u9ad8\u7ebf\u5e73\u9762\uff1a<\/p>\n<p>\uff08a\uff09Sn9Zn\u20141Al2O3\uff0c\uff08b\uff09Sn9Zn\u20141Al2O3-4.5Cu<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft8.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155694\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft8.png\" alt=\"\" width=\"265\" height=\"304\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft8.png 265w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft8-262x300.png 262w\" sizes=\"(max-width: 265px) 100vw, 265px\" \/><\/a><\/p>\n<p>\u56fe7 \u4e0d\u540c\u7ed3\u6784\u7684\u5c40\u57df\u6001\u5bc6\u5ea6\uff1a\uff08a\uff09Sn9Zn-1Al2O3, (b) Sn9Zn-1Al2O3-4.5Cu<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft9.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155695\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft9.png\" alt=\"\" width=\"265\" height=\"304\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft9.png 265w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft9-262x300.png 262w\" sizes=\"(max-width: 265px) 100vw, 265px\" \/><\/a><\/p>\n<p><strong>\u5176\u4ed6\u65b9\u9762\u7684\u5e94\u7528<\/strong><\/p>\n<p>\u4f8b\u5982\uff0cKulwinder Kaur\u7b49\u4eba\u4f7f\u7528\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u548c\u73bb\u5c14\u5179\u66fc\u4f20\u8f93\u7406\u8bba\u7814\u7a76\u4e86fcc HfRhSb\u7684\u9ad8\u6e29\u70ed\u7535\u6027\u8d28\uff0c\u56fe8\u30019\u4e3a\u8ba1\u7b97\u51fa\u7684\u80fd\u5e26\u7ed3\u6784\u548c\u6001\u5bc6\u5ea6\uff0c\u4ee5\u53ca\u4e00\u4e9b\u7269\u7406\u53c2\u6570\u3002\u4f20\u8f93\u7279\u6027\u7406\u8bba\u5f00\u59cb\u4e8e\u80fd\u5e26\u7ed3\u6784\u7684\u8ba1\u7b97\u3001\u521a\u6027\u80fd\u5e26\u5185\u7684\u73bb\u5c14\u5179\u66fc\u4f20\u8f93\u7406\u8bba\u548c\u5e38\u6570\u5f1b\u8c6b\u65f6\u95f4\u8fd1\u4f3c\uff08RTA\uff09\u3002\u521a\u6027\u80fd\u5e26\u8fd1\u4f3c(RBA)\u662f\u7814\u7a76\u80fd\u5e26\u7ed3\u6784\u4e0e\u70ed\u7535\u54cd\u5e94\u4e4b\u95f4\u5173\u7cfb\u7684\u6709\u6548\u5de5\u5177<sup>[11]<\/sup>\u3002<\/p>\n<p>\u56fe8 \uff08a\uff09\u80fd\u5e26\u7ed3\u6784\uff08b\uff09\u5168\u3001\u5c40\u57df\u6001\u5bc6\u5ea6\uff08c\uff09\u58f0\u5b50\u8272\u6563\uff08d\uff09\u58f0\u5b50DOS<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft10.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155696\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft10.png\" alt=\"\" width=\"454\" height=\"365\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft10.png 454w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft10-300x241.png 300w\" sizes=\"(max-width: 454px) 100vw, 454px\" \/><\/a><\/p>\n<p>\u56fe9 Seebeck\u7cfb\u6570\u3001\u7535\u5bfc\u7387\u3001\u70ed\u5bfc\u7387\u548c\u70ed\u7535\u6548\u7387ZT\u968f\u6e29\u5ea6\u7684\u53d8\u5316<\/p>\n<p><a href=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft11.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-155697\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft11.png\" alt=\"\" width=\"454\" height=\"355\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft11.png 454w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/10\/dft11-300x235.png 300w\" sizes=\"(max-width: 454px) 100vw, 454px\" \/><\/a><\/p>\n<p><strong>\u53c2\u8003\u6587\u732e<\/strong><\/p>\n<p>1.Heisenberg W. Quantum-theoretical re-interpretation of kinematical and mechanical relations [J]. Z Phys, 1925, 33: 879<\/p>\n<p>2.Schrodinger E, Quantisierung als eigenwertproblem I [J]. Ann der Phys, 1926, 9: 361<\/p>\n<p>3.Hohenberg P, Kohn W. Inhomogeneous electron gas [J]. Phys Rev B, 1964, 136(3): 864<\/p>\n<p>4.Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects [J]. Phys Rev A, 1965, 140(4): 1133<\/p>\n<p>5.Leineweber, T. Hickel, B. Azimi-Manavi, S.B. Maisel\uff0cCrystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored [J], Acta Materialia 140 (2017) 433-442<\/p>\n<p>6.Zhilin Li, Chunyang Xia, Zhengping Zhang, Meiling Dou, Jing Ji, Ye Song, Jingjun Liu, Feng Wang\uff0cFirst-principle study on phase stability of kesterite Cu2ZnSnS4 for thin film solar cells with off-stoichiometric composition [J]\uff0cJournal of Alloys and Compounds 768 (2018) 644-651<\/p>\n<p>7.Benkabou, H. Rached, A. Abdellaoui, D. Rached, R. Khenata, M.H. Elahmar, B. Abidri, N. Benkhettou, S. Bin-Omran\uff0cElectronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z=Al, Ga, Ge and Si) via first-principle calculations [J]\uff0cJournal of Alloys and Compounds 647 (2015) 276-286<\/p>\n<p>8.Huijin Song, Peng Gu, Xinghua Zhu, Qiang Yan, Dingyu Yang\uff0cStudy on the electronic structure and optical properties of TiN films based on the first-principle [J]\uff0cPhysica B: Condensed Matter 545 (2018) 197\u2013202<\/p>\n<p>9.Shuo Huang, Xiaoqing Li, He Huang, Erik Holmstro\u20acm, Levente Vitos, Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle [J], Materials Chemistry and Physics 210 (2018) 37-42<\/p>\n<p>10.Yu Lu, Le Ma, Shu-yong Li, Wei Zuo, Zhi-qiang Ji, Min Ding\uff0cEffect of Cu element addition on the interfacial behavior and mechanical properties of Sn9Zn-1Al2O3 soldering 6061 aluminum alloys: First-principle calculations and experimental research [J]\uff0cJournal of Alloys and Compounds 765 (2018) 128-139<\/p>\n<p>11.Kulwinder Kaur, Ranjan Kumar, D.P. Rai, A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: A first principle study [J], Journal of Alloys and Compounds 763 (2018) 1018-1023<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u79d1\u6280\u987e\u95ee\u5f20\u535a\u58eb\u4f9b\u7a3f\u3002<\/p>\n<p>\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\u3002<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7b2c\u4e00\u6027\u539f\u7406\u5176\u5b9e\u662f\u53e4\u5e0c\u814a\u54f2\u5b66\u5bb6\u4e9a\u91cc\u58eb\u591a\u5fb7\u63d0\u51fa\u7684\u4e00\u4e2a\u54f2\u5b66\u672f\u8bed\uff1a\u6bcf\u4e2a\u7cfb\u7edf\u4e2d\u5b58\u5728\u4e00\u4e2a\u6700\u57fa\u672c\u7684\u547d\u9898\uff0c\u5b83\u4e0d\u80fd\u88ab\u8fdd\u80cc\u6216\u5220\u9664\u3002 \u56fe1 \u4e9a\u91cc\u58eb\u591a\u5fb7 \u5728\u6750\u6599\u79d1\u5b66\u9886\u57df\u4e2d\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u662f&#8230;<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2810],"tags":[],"class_list":["post-155682","post","type-post","status-publish","format-standard","hentry","category-huizong"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/155682"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=155682"}],"version-history":[{"count":8,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/155682\/revisions"}],"predecessor-version":[{"id":155738,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/155682\/revisions\/155738"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=155682"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=155682"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=155682"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}