{"id":87338,"date":"2017-06-25T06:30:57","date_gmt":"2017-06-24T22:30:57","guid":{"rendered":"\/\/m.iemloyee.com\/?p=87338"},"modified":"2017-06-22T18:28:57","modified_gmt":"2017-06-22T10:28:57","slug":"acta-mater-%ef%bc%9ati1-xvxh2%e5%9b%ba%e6%ba%b6%e6%80%81%e7%9a%84%e7%90%86%e8%ae%ba%e5%88%86%e6%9e%90","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=87338","title":{"rendered":"Acta Mater.\uff1aTi1-xVxH2\u56fa\u6eb6\u6001\u7684\u7406\u8bba\u5206\u6790"},"content":{"rendered":"
\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n Ti-V\u5408\u91d1\u4e24\u6b65\u6c22\u5316\u540e\u53ef\u4ee5\u5438\u6536\u8d28\u91cf\u767e\u5206\u6bd4\u7ea64 %\u7684H2<\/sub>\uff0c\u56e0\u800c\u4f5c\u4e3a\u4e00\u79cd\u5bcc\u6709\u6f5c\u529b\u7684\u50a8\u6c22\u6750\u6599\u800c\u5907\u53d7\u5173\u6ce8\u3002\u800cTi-V\u5408\u91d1\u5b58\u5728\u5438\u6536\u7684\u6c22\u6c14\u96be\u4e8e\u91ca\u653e\u5b8c\u5168\u7684\u7f3a\u70b9\uff0c\u8fd9\u4e25\u91cd\u963b\u788d\u4e86\u5408\u91d1\u7684\u63a8\u5e7f\u5e94\u7528\u3002\u672c\u6587\u7ed3\u5408\u96c6\u7fa4\u6269\u5c55\u548c\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76Ti1-x<\/sub>Vx<\/sub>H2<\/sub>\u91d1\u5c5e\u539f\u5b50\u7684\u56fa\u6eb6\u6001\u3001\u6709\u5e8f\u57fa\u6001\u7ed3\u6784\u7684\u7a33\u5b9a\u6027\u3001\u91d1\u5c5e\u539f\u5b50\u7684\u7ed3\u6784\u5bf9H\u539f\u5b50\u952e\u5f3a\u7684\u5f71\u54cd\u7b49\u51e0\u4e2a\u65b9\u9762\u7684\u5185\u5bb9\uff0c\u4e3aTi-V\u5408\u91d1\u8fdb\u4e00\u6b65\u7684\u7814\u7a76\u5960\u5b9a\u57fa\u7840\u3002<\/p>\n \u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n \u8fd1\u65e5\uff0c\u7531\u6765\u81ea\u65e5\u672c\u4e1c\u4eac\u5927\u5b66\u7cbe\u7ec6\u9676\u74f7\u4e2d\u5fc3<\/strong>Akihide Kuwabara<\/strong>\u9ad8\u7ea7\u7814\u7a76\u5458\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u7b49\u5728Acta Materialia<\/strong>\u4e0a\u53d1\u8868\u4e86\u4e00\u7bc7\u540d\u4e3a\u201c Theoretical investigation of solid solution states of Ti1<\/sub>\u2212<\/sub>x<\/sub>Vx<\/sub>H2<\/sub>\u201d<\/strong>\u7684\u6587\u7ae0\u3002\u6587\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u901a\u8fc7\u6700\u4f18\u5316\u7684\u96c6\u7fa4\u8ba1\u7b97\u542b\u670916\u4e2a\u91d1\u5c5e\u539f\u5b50\u7684CaF2<\/sub>\u7ed3\u6784\uff0c\u8003\u8651\u4e86\u6240\u6709\u7406\u8bba\u4e0a\u53ef\u80fd\u5b58\u5728\u7684\u91d1\u5c5e\u7ed3\u6784\u7684\u5f62\u6210\u80fd\uff0c\u5f97\u5230\u4e5d\u79cd\u4e0d\u540c\u6210\u5206\u7684\u57fa\u6001\u7ed3\u6784\uff0c\u5b83\u4eec\u5927\u591a\u4e3a\u542b\u6709V\u53cc\u5206\u5b50\u5c42\u7684\u5c42\u72b6\u7ed3\u6784\u3002\u7814\u7a76\u53d1\u73b0\u96c6\u7fa4\u5bf9\u6709\u52a9\u4e8e\u5c42\u72b6\u7ed3\u6784\u7684\u5f62\u6210\uff0c\u9ad8\u5bc6\u5ea6\u7684\u96c6\u7fa4\u5bf9V\u53cc\u5c42\u7a33\u5b9a\u6027\u7684\u8d21\u732e\u5927\u4e8eTi\u53cc\u5c42\u3002\u5f53\u6210\u5206\u53d6x=1\/2\u65f6\uff0c\u57fa\u4e8e\u77ed\u7a0b\u6709\u5e8f\u7684\u53c2\u6570\u8ba1\u7b97\u6240\u6709\u7684\u7ed3\u6784\uff0c\u53d1\u73b0\u5305\u62ec\u5c42\u72b6\u7ed3\u6784\u5728\u5185\u7684\u6240\u6709\u4f4e\u80fd\u7ed3\u6784\u5728\u539f\u5b50\u5c3a\u5bf8\u8303\u56f4\u6709\u76f8\u4e92\u5206\u79bb\u7684\u8d8b\u52bf\u3002\u6839\u636e\u8499\u7279\u5361\u6d1b\u6a21\u62df\u53ef\u4ee5\u4f30\u8ba1\u57fa\u6001\u7ed3\u6784\u53d1\u751f\u6709\u5e8f-\u65e0\u5e8f\u8f6c\u53d8\u7684\u6e29\u5ea6\u4f4e\u4e8e460\u3002\u5c06\u6676\u683c\u5e38\u6570\u4e0e\u5b9e\u9a8c\u503c\u5bf9\u6bd4\uff0c\u540c\u65f6\u7ed3\u5408\u4f4e\u6e29\u8f6c\u53d8\u6e29\u5ea6\uff0c\u8868\u660e\u5178\u578b\u7684\u5408\u6210\u6761\u4ef6\u4e0b\u5c06\u4f18\u5148\u5f62\u6210\u65e0\u5e8f\u56fa\u6eb6\u4f53\u3002\u5176\u4e2d\uff0c\u5bf9\u4e0d\u540c\u73af\u5883\u4e0bH\u539f\u5b50\u7684\u7a33\u5b9a\u6027\u7684\u5206\u6790\u53d1\u73b0\u91d1\u5c5e\u539f\u5b50\u7684\u6b21\u5e8f\u5e76\u4e0d\u4f1a\u663e\u8457\u5f71\u54cdH\u539f\u5b50\u548c\u5468\u56f4\u91d1\u5c5e\u539f\u5b50\u7684\u7ed3\u5408\u3002<\/p>\n \u3010\u7efc\u8ff0\u603b\u89c8\u56fe\u3011<\/strong><\/p>\n \u7efc\u8ff0\u603b\u89c8\u56fe<\/strong><\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n \u7b49\u5f0f1\u3001\u96c6\u7fa4\u6269\u5c55\u8ba1\u7b97\u516c\u5f0f<\/strong><\/p>\n \u5f0f\u4e2d\uff0c\u03c5i<\/sub>\u3001\u03c3i<\/sub>\u3001V\u03b1<\/sub>\u3001\u03c6\u03b1<\/sub>\u548cN\u03b1<\/sub>\u5206\u522b\u4e3a\u7ed9\u5b9a\u6570\u91cf\u7684\u7c92\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u80fd\u91cf\u3001\u4f0a\u8f9b\u7c7b\u6784\u9020\u53d8\u91cf\u3001\u96c6\u7fa4\u6709\u6548\u63a5\u89e6\uff08ECI\uff09\u3001\u7c7b\u578b\u96c6\u7fa4\u7684\u5173\u8054\u51fd\u6570\u548c\u5bf9\u79f0\u5e73\u8861\u96c6\u7fa4\u7684\u7c7b\u578b\u96c6\u7fa4\u6570\u91cf\u3002<\/p>\n \u00a0\u7b49\u5f0f2\u3001Ti-V<\/strong>\u4e8c\u5143\u6c22\u5316\u7269\u7684\u5f62\u6210\u80fd<\/strong><\/p>\n \u56fe<\/strong>1. <\/strong>\u4ea4\u53c9\u9a8c\u8bc1\u503c\uff08<\/strong>CV score<\/strong>\uff09\u4e0e<\/strong>DFT<\/strong>\u7ed3\u6784\u6570\u3001\u96c6\u7fa4\u6570\u7684\u5173\u7cfb\u56fe<\/strong><\/p>\n \uff08a\uff09Nclusters<\/sub>=25\u65f6\uff0c\u4ea4\u53c9\u9a8c\u8bc1\u503c\uff08CV score\uff09\u4e0eDFT\u7ed3\u6784\u6570\uff08NDFT<\/sub>\uff09\u5173\u7cfb\u56fe\uff1b<\/p>\n \uff08b\uff09NDFT<\/sub>=280\u65f6\uff0c\u4ea4\u53c9\u9a8c\u8bc1\u503c\uff08CV score\uff09\u4e0e\u96c6\u7fa4\u6570\uff08Nclusters<\/sub>\uff09\u5173\u7cfb\u56fe\u3002<\/p>\n \u7ed3\u5408CASP\u5bf92279\u4e2a\u6784\u9020\u8fdb\u884c\u9009\u62e9\uff0c\u518d\u8fdb\u884cDFT\u8ba1\u7b97\u3002\u57fa\u4e8e\u5b9e\u9a8c\u7ed3\u679c\uff0c\u7efc\u5408\u8003\u8651\u540e\u786e\u5b9aNDFT<\/sub>\u548cNclusters<\/sub>\u7684\u6570\u503c\u5206\u522b\u53d6280\u548c25\u3002<\/p>\n \u56fe<\/strong>2. <\/strong>\u5404\u7ed3\u6784\u5f62\u6210\u80fd\u548c\u57fa\u6001\u7ed3\u6784<\/strong><\/p>\n \uff08a\uff09\u4f7f\u7528\u96c6\u7fa4\u6269\u5c55\u65b9\u6cd5\u8ba1\u7b97\u5f97\u5230\u7684Ti1-x<\/sub>Vx<\/sub>H2<\/sub>\u6240\u6709\u5bf9\u79f0\u72ec\u7acb\u7ed3\u6784\u7684\u5f62\u6210\u80fd\uff0c\u56fe\u4e2d\u7684\u7ea2\u8272\u65b9\u5757\u4e3a\u4e5d\u79cd\u57fa\u6001\u7ed3\u6784\uff08\u8bb0\u4e3aGS1-GS9\uff09\u548c\u7aef\u90e8\u7684\u4e24\u79cd\u7ec4\u5206\uff0cTiH2<\/sub> \uff08x=0\uff09\u548cVH2<\/sub>\uff08x=1\uff09\uff1b<\/p>\n \uff08b\uff09\u57fa\u6001\u7684\u6676\u4f53\u7ed3\u6784\u3002<\/p>\n \u4f18\u5316\u540e\u548c\u7684\u6570\u503c\u5206\u522b\u4e3a354\u548c46\u3002\u5728Ti1-x<\/sub>Vx<\/sub>H2<\/sub>\u4f53\u7cfb\u4e2d\uff0c\u4e5d\u4e2a\u57fa\u6001\u7ed3\u6784\u5bf9\u5e94\u7684\u6210\u5206\u5206\u522b\u4e3ax = 1\/16\u30011\/8\u30012\/7\u30011\/3\u30012\/5\u30016\/13\u30011\/2\u30012\/3\u548c7\/9\u3002<\/p>\n \u56fe<\/strong>3. <\/strong>\u4e0d\u8d85\u8fc7\u4e94\u4e2a\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u516b\u4e2a\u96c6\u7fa4\u7684\u6784\u9020<\/strong><\/p>\n \u4ee5ECIs\u7684\u7edd\u5bf9\u503c\u7684\u9012\u51cf\u6b21\u5e8f\u6392\u5217\u3002\u201c\uff08m\uff0cn\uff09\u201d\u8868\u793am\u4e2a\u4f53\u548c\u7b2cn\u4e2a\u96c6\u7fa4\uff0c\u201cN(m,n) <\/sub>\u201d\u8868\u793a\u7cfb\u7edf\u5bf9\u79f0\u5e73\u8861\u96c6\u7fa4\uff08m\uff0cn\uff09\u7684\u6570\u76ee\u3002\u4f18\u5316\u540e\u7684ECIs\u503c\u5217\u4e8e\u56fe\u4e0a\u65b9<\/p>\n \u56fe<\/strong>4. <\/strong>\u5206\u5c42\u7ed3\u6784\u6a21\u578b\u7684\u5f62\u6210\u80fd<\/strong><\/p>\n \uff08a\uff09x=1\/2\uff1b<\/p>\n \uff08b\uff09x=1\/3\u65f6\u3002<\/p>\n \u70b9\u5212\u7ebf\u5206\u522b\u5bf9\u5e94x=1\/2\u548cx=1\/3\u65f6\u57fa\u6001\u7ed3\u6784\u7684DFT\u80fd\u91cf<\/p>\n \u56fe5. x=1\/2\u65f6\u6240\u6709\u7ed3\u6784\u7684\u5f62\u6210\u80fd\u4e0e\u77ed\u7a0b\u6709\u5e8f\u53c2\u6570\u03c3SRO<\/sub>\u7684\u5173\u7cfb\u56fe<\/strong><\/p>\n \u56fe6. Ti0.5<\/sub>V0.5<\/sub>H2<\/sub>\uff08GS7\uff09\u7684\u5bf9\u5173\u8054\u51fd\u6570\u4e0e\u6e29\u5ea6\u7684\u5173\u7cfb\u56fe<\/strong><\/p>\n \u8be5\u56fe\u901a\u8fc7\u5bf9\u4ece\u7b2c\u4e00\u5230\u7b2c\u516d\u7684\u6700\u8fd1\u90bb\u539f\u5b50\u5bf9\u4f7f\u7528\u6807\u51c6\u7684\u8499\u7279\u5361\u7f57\u8fdb\u884c\u6a21\u62df\u5f97\u5230\u3002<\/p>\n \u56fe<\/strong>7. <\/strong>\u5e73\u5747\u4f2a\u7acb\u65b9\u6676\u683c\u5e38\u6570\u4e0e\u65e0\u5e8f\u7ed3\u6784\u4f53\u79ef\u7684\u96c6\u7fa4\u6269\u5c55\u5173\u7cfb\u56fe<\/strong><\/p>\n \u8be5\u56fe\u6839\u636e\u6709\u5e8f\u57fa\u6001\u7ed3\u6784\u7684DFT\u8ba1\u7b97\u5f97\u5230\uff0c\u56fe\u4e2d\u7ed9\u51fa\u4e86\u5b9e\u9a8c\u503c\u8fdb\u884c\u6bd4\u8f83\uff0c\u84dd\u8272\u865a\u7ebf\u8868\u793a\u5b9e\u9a8c\u6570\u636e\u7684\u5e73\u5747\u503c\u3002<\/p>\n \u56fe<\/strong>8. <\/strong>\u6709\u5e8f<\/strong>(GS7)<\/strong>\u548c\u65e0\u5e8f<\/strong>(SQS)<\/strong>\u7684<\/strong>Ti0.5<\/sub>V0.5<\/sub>H2<\/sub><\/strong>\u7ed3\u6784\u5185\u5c40\u90e8\u5bc6\u5ea6\uff08<\/strong>DOS<\/strong>\uff09<\/strong><\/p>\n \uff08a\uff09Ti\u3001\uff08b\uff09 V\u548c\uff08c\uff09H\u7684\u5c40\u90e8\u5bc6\u5ea6\uff0c\u80fd\u91cf\u6839\u636e\u8d39\u7c73\u80fd\u7ea7\u6765\u6d4b\u91cf\u3002<\/p>\n \u56fe<\/strong>9. <\/strong>\u6709\u5e8f\u7ed3\u6784<\/strong>(GS7)<\/strong>\u548c\u4e24\u79cd\u65e0\u5e8f\u7ed3\u6784<\/strong>(SQS)<\/strong>\u7684<\/strong>Ti16<\/sub>V16<\/sub>H64<\/sub><\/strong>\u548c<\/strong>Ti16<\/sub>V16<\/sub>H63<\/sub><\/strong>\u4e4b\u95f4\u7684\u952e\u80fd\u5dee<\/strong>\u0394E<\/strong>\u3002<\/strong><\/p>\n \u6c34\u5e73\u8f74\u8868\u793a\u4e00\u4e2aH\u539f\u5b50\u5468\u56f4\u7684\u91d1\u5c5e\u539f\u5b50\u56db\u9762\u4f53\u7684\u7c7b\u578b\u3002<\/p>\n \u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n \u672c\u6587\u7ed3\u5408\u96c6\u7fa4\u6269\u5c55\u548c\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76Ti1-x<\/sub>Vx<\/sub>H2<\/sub>\u91d1\u5c5e\u539f\u5b50\u7684\u56fa\u6eb6\u6001\u3001\u6709\u5e8f\u57fa\u6001\u7ed3\u6784\u7684\u7a33\u5b9a\u6027\u3001\u91d1\u5c5e\u539f\u5b50\u7684\u7ed3\u6784\u5bf9H\u539f\u5b50\u952e\u5f3a\u7684\u5f71\u54cd\u7b49\u51e0\u4e2a\u65b9\u9762\u7684\u5185\u5bb9\uff0c\u5f97\u51fa\u5982\u4e0b\u7ed3\u8bba\uff1a<\/p>\n \uff081\uff09\u901a\u8fc7\u6700\u4f18\u5316\u7684\u96c6\u7fa4\u8ba1\u7b97\u542b\u670916\u4e2a\u91d1\u5c5e\u539f\u5b50\u7684CaF2<\/sub>\u7ed3\u6784\uff0c\u5f97\u5230\u6240\u6709\u7406\u8bba\u4e0a\u53ef\u80fd\u5b58\u5728\u7684\u91d1\u5c5e\u7ed3\u6784\u7684\u5f62\u6210\u80fd\u3002\u5b9e\u9a8c\u5206\u6790\u5f97\u5230\u4e5d\u79cd\u4e0d\u540c\u6210\u5206\u7684\u57fa\u6001\u7ed3\u6784\uff0c\u5b83\u4eec\u5927\u591a\u4e3a\u542b\u6709V\u53cc\u5206\u5b50\u5c42\u7684\u5c42\u72b6\u7ed3\u6784\u3002\u5bf9\u8fd9\u4e9b\u6210\u5206\u7684\u96c6\u7fa4\u8fdb\u884c\u5206\u6790\u8868\u660e\uff1a\u96c6\u7fa4\u5bf9\u6709\u52a9\u4e8e\u5c42\u72b6\u7ed3\u6784\u7684\u5f62\u6210\uff0c\u9ad8\u5bc6\u5ea6\u7684\u96c6\u7fa4\u5bf9V\u53cc\u5c42\u7a33\u5b9a\u6027\u7684\u8d21\u732e\u5927\u4e8eTi\u53cc\u5c42\uff1b<\/p>\n \uff082\uff09\u5f53\u53d6x=1\/2 \u7684\u6210\u5206\u65f6\uff0c\u57fa\u4e8e\u77ed\u7a0b\u6709\u5e8f\u7684\u53c2\u6570\u8ba1\u7b97\u6240\u6709\u7684\u7ed3\u6784\uff0c\u53d1\u73b0\u5305\u62ec\u5c42\u72b6\u7ed3\u6784\u5728\u5185\u7684\u6240\u6709\u4f4e\u80fd\u7ed3\u6784\u5728\u539f\u5b50\u5c3a\u5bf8\u8303\u56f4\u6709\u76f8\u4e92\u5206\u79bb\u7684\u8d8b\u52bf\u3002\u6839\u636e\u8499\u7279\u5361\u6d1b\u6a21\u62df\u53ef\u4ee5\u4f30\u8ba1\u57fa\u6001\u7ed3\u6784\u53d1\u751f\u6709\u5e8f-\u65e0\u5e8f\u8f6c\u53d8\u7684\u6e29\u5ea6\u4f4e\u4e8e460\u3002\u5c06\u6676\u683c\u5e38\u6570\u4e0e\u5b9e\u9a8c\u503c\u5bf9\u6bd4\uff0c\u540c\u65f6\u7ed3\u5408\u4f4e\u6e29\u8f6c\u53d8\u6e29\u5ea6\uff0c\u8868\u660e\u5178\u578b\u7684\u5408\u6210\u6761\u4ef6\u4e0b\u5c06\u4f18\u5148\u5f62\u6210\u65e0\u5e8f\u56fa\u6eb6\u4f53\uff1b<\/p>\n \uff083\uff09\u5206\u6790\u4e86\u4e0d\u540c\u73af\u5883\u4e0bH\u539f\u5b50\u7684\u7a33\u5b9a\u6027\uff0c\u53d1\u73b0\u91d1\u5c5e\u539f\u5b50\u7684\u6b21\u5e8f\u5e76\u4e0d\u4f1a\u663e\u8457\u5f71\u54cdH\u539f\u5b50\u548c\u5468\u56f4\u91d1\u5c5e\u539f\u5b50\u7684\u7ed3\u5408\u3002<\/p>\n \u00a0<\/strong>\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Theoretical investigation of solid solution states of Ti1<\/sub>\u2212<\/sub>x<\/sub>Vx<\/sub>H2<\/sub><\/a>\uff08Acta Materialia\uff0c2017\uff0cDOI: 10.1016\/j.actamat.2017.04.073\uff09<\/p>\n \u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u91d1\u5c5e\u6750\u6599\u5b66\u672f\u7ec4\u9093\u5357\u9999\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n 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