{"id":156747,"date":"2018-10-21T06:07:40","date_gmt":"2018-10-20T22:07:40","guid":{"rendered":"\/\/m.iemloyee.com\/?p=156747"},"modified":"2018-10-20T17:04:03","modified_gmt":"2018-10-20T09:04:03","slug":"%e7%9b%b8%e5%9b%be%e8%ae%a1%e7%ae%97%e7%a0%94%e7%a9%b6%e7%9a%84%e6%9c%80%e6%96%b0%e8%bf%9b%e5%b1%95","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=156747","title":{"rendered":"\u68b3\u7406\uff1a\u8fd1\u671f\u671f\u520a\u4e2d\u5e94\u7528\u76f8\u56fe\u8ba1\u7b97\u7814\u7a76\u505a\u51fa\u4e86\u54ea\u4e9b\u6210\u679c"},"content":{"rendered":"

\u76f8\u56fe\u662f\u4f53\u7cfb\u76f8\u5e73\u8861\u7684\u51e0\u4f55\u56fe\u793a\uff0c\u88ab\u8a89\u4e3a\u6750\u6599\u8bbe\u8ba1\u7684\u6307\u5bfc\u4e66\u3001\u70ed\u529b\u5b66\u6570\u636e\u7684\u6e90\u6cc9\uff0c\u4ee5\u53ca\u51b6\u91d1\u5de5\u4f5c\u8005\u7684\u5730\u56fe\u300220\u4e16\u7eaa70\u5e74\u4ee3\u4ee5\u6765\uff0c\u968f\u7740\u70ed\u529b\u5b66\u3001\u7edf\u8ba1\u529b\u5b66\u548c\u6eb6\u6db2\u7406\u8bba\u4e0e\u8ba1\u7b97\u673a\u6280\u672f\u7684\u53d1\u5c55\uff0cL. Kaufman\uff0cM. Hillert\u548cI. Ansara\u7b49\u4eba\u63a8\u52a8\u4e86\u76f8\u56fe\u7814\u7a76\u8fdb\u5165\u70ed\u5316\u5b66\u4e0e\u76f8\u56fe\u8ba1\u7b97\u673a\u8026\u5408\u7814\u7a76\u7684\u65b0\u9636\u6bb5\uff0c\u5e76\u53d1\u5c55\u6210\u4e3a\u4e00\u95e8\u4ecb\u4e8e\u70ed\u5316\u5b66\u3001\u76f8\u5e73\u8861\u548c\u6eb6\u6db2\u7406\u8bba\u4e0e\u8ba1\u7b97\u673a\u6280\u672f\u4e4b\u95f4\u7684\u4ea4\u53c9\u5b66\u79d1\u5206\u652f\u2014\u2014CALPHAD\uff08CALculation of PHAse Digram\uff09\u3002<\/p>\n

\u4e0b\u9762\u5927\u6982\u6c47\u603b\u4e86Scripta Materialia<\/i><\/em>\u3001<\/i><\/em>Calphad<\/i><\/em>\u3001<\/i><\/em>Computational Materials Science<\/i><\/em>\u3001<\/i><\/em>Materials Chemistry and Physics<\/i><\/em>\u7b49\u671f\u520a\u8fd1\u671f\u53d1\u8868\u7684\u4e00\u4e9b\u6d89\u53ca\u6750\u6599\u79d1\u5b66\u9886\u57df\u76f8\u56fe\u8ba1\u7b97\u7684\u8bba\u6587\u6210\u679c\u53ca\u76f8\u5173\u7ed3\u8bba\uff0c\u5e0c\u671b\u80fd\u4e3a\u76f8\u5173\u7684\u79d1\u7814\u5de5\u4f5c\u8005\u63d0\u4f9b\u4e00\u5b9a\u7684\u5e2e\u52a9\u3002<\/p>\n

\u53a6\u95e8\u5927\u5b66\u7684Ding\u7b49\u4eba\u4f7f\u7528\u5728Vienna\u4ece\u5934\u7b97\u6a21\u62df\u5305\uff08VASP\uff09\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\uff08GGA\uff09\u4e0b\u7684Perdew-Burke-Ernzerh\uff08PBE\uff09\u4ea4\u6362\u5173\u8054\u52bf\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5bf9Fe3pd7s1\u8fdb\u884c\u4e86\u4f2a\u539f\u5b50\u8ba1\u7b97\uff0c\u4f7f\u7528\u81ea\u6d3d\u6295\u5f71\u7f00\u52a0\u5e73\u9762\u6ce2\uff08projector\u00a0augmented wave\uff0cPAW\uff09\u65b9\u6cd5\uff0c\u901a\u8fc7\u6dfb\u52a0\u65b0\u53c2\u6570\u6765\u63cf\u8ff0Invar\u5408\u91d1\uff08\u6bb7\u94a2\uff0c36%Ni-63.8%Fe-0.2%C\uff09\u7ec4\u5408\u7269\u5468\u56f4\u7684\u590d\u6742\u76f8\u53d8\uff0c\u4ece\u800c\u6539\u8fdb\u4e86\u70ed\u81a8\u80c0\u7cfb\u6570\uff08Coefficient of Thermal Expansion\uff0cCTE\uff09\u7684CALPHAD\u6a21\u578b[1]<\/sup>\u3002\u5176\u4e2d\uff0c\u5728\u8003\u8651\u94c1\u78c1-\u987a\u78c1\u8f6c\u53d8\u7684\u60c5\u51b5\u4e0b\uff0cA-B\u4e8c\u5143\u4f53\u7cfb\u7684CTE\u548c\u987a\u78c1\u03b1Fe<\/sub>\u5206\u91cf\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n

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\"\"<\/p>\n

\"\"<\/p>\n

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Chen\u7b49\u4eba\u6700\u8fd1\u5efa\u7acb\u4e86\u4e00\u4e2a\u70ed\u529b\u5b66\u6570\u636e\u5e93\uff08TCHEA1\uff09\uff0c\u7279\u522b\u662f\u9488\u5bf915\u4e2a\u5143\u7d20\u6846\u67b6\u5185\u7684\u9ad8\u71b5\u5408\u91d1\uff0c\u7ed3\u5408\u70ed\u529b\u5b66\u8ba1\u7b97\u8f6f\u4ef6Thermo-Calc\uff0c\u8be5\u6570\u636e\u5e93\u80fd\u591f\u9884\u6d4b\u591a\u7ec4\u5206\u56fa\u6eb6\u4f53\u7684\u76f8\u7a33\u5b9a\u6027\uff0c\u7a81\u51fa\u4e86\u9ad8\u901a\u91cf\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\u7684\u7528\u6cd5\uff0c\u7528\u4e8e\u9a8c\u8bc1\u548c\u6539\u8fdb\u56fa\u6eb6\u4f53\u7684\u4e8c\u5143\u548c\u4e09\u5143\u53c2\u6570\uff0c\u540c\u65f6\u53ef\u4ee5\u5916\u63a8\u5230\u4e9a\u7a33\u533a\u57df\u548c\u66f4\u9ad8\u9636\u7cfb\u7edf[5]<\/sup>\u3002<\/p>\n

TCHEA1\u6570\u636e\u5e93\u7531105\u4e2a\u4e8c\u5143\u548c200\u4e2a\u4e09\u5143\u7cfb\u7edf\uff0c\u4ee5\u53ca\u6bcf\u4e2a\u8bc4\u4f30\u7cfb\u7edf\u4e2d\u51e0\u4e4e\u6240\u6709\u7684\u7a33\u5b9a\u76f8\u548c\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u3002\u4e3a\u4e86\u83b7\u5f97\u591a\u7ec4\u5206\u7cfb\u7edf\u4e2d\u76f8\u4f4d\u7ade\u4e89\u7684\u5b8c\u6574\u548c\u7cbe\u786e\u7684\u56fe\u50cf\uff0c\u8fd8\u8ba1\u7b97\u4e86\u91d1\u5c5e\u95f4\u5316\u5408\u7269\u7684\u7aef\u90e8\u5f62\u6210\u80fd\uff0c\u5e76\u5728\u6570\u636e\u5e93\u6784\u9020\u4e2d\u8fdb\u884c\u4f7f\u7528\u3002\u56fe6\u30017\u4e3a\u90e8\u5206\u8ba1\u7b97\u7ed3\u679c\uff0c\u5f53\u7136\uff0c\u5728\u03c3\u76f8\u7a33\u5b9a\u6027\u3001\u751f\u6210\u76f8\u7684\u7c7b\u578b\u548c\u6570\u91cf\u6bd4\u8f83\uff0c\u4ee5\u53ca\u94f8\u6001\u975e\u5e73\u8861\u7ec4\u7ec7\u4e2d\u7684\u5fae\u89c2\u504f\u6790\u7b49\u65b9\u9762\u8fd8\u9700\u8fdb\u4e00\u6b65\u5b8c\u5584\u3002<\/p>\n

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\"\"<\/p>\n

CALPHAD\u65b9\u6cd5\u666e\u904d\u8ba4\u4e3a\u662f\u52a0\u901f\u6750\u6599\u8bbe\u8ba1\u548c\u5f00\u53d1\u7684\u6709\u7528\u65b9\u6cd5\uff0cCALPHAD\u7c7b\u578b\u7684\u5efa\u6a21\u5de5\u5177\u76ee\u524d\u6b63\u88abICME\u4ece\u4e1a\u8005\u5e7f\u6cdb\u4f7f\u7528\u3002\u6784\u5efaCALPHAD\u5efa\u6a21\u5de5\u5177\u6240\u9700\u7684\u4e24\u4e2a\u652f\u67f1\u662f\u8f6f\u4ef6\u548c\u70ed\u529b\u5b66\u6570\u636e\u5e93\u3002\u5982\u679c\u6a21\u62df\u6d89\u53ca\u6269\u6563\u63a7\u5236\u7684\u52a8\u529b\u5b66\u8fc7\u7a0b\uff0c\u539f\u5b50\u8fc1\u79fb\u7387\u6570\u636e\u5e93\u4e5f\u5f88\u91cd\u8981\u3002\u8be5\u7814\u7a76\u7efc\u8ff0\u4e86\u94dd\u5408\u91d1PanAl\u548c\u9541\u5408\u91d1PanMg\u7684\u70ed\u529b\u5b66\u6570\u636e\u5e93\uff0c\u5e76\u4ecb\u7ecd\u4e86\u76f8\u5173\u5e94\u7528\u3002PanAl\u53ef\u4ee5\u4f5c\u4e3a\u865a\u62df\u5b9e\u9a8c\u6765\u7406\u89e3\u5408\u91d1\u6210\u5206\u548c\u70ed\u5904\u7406\u6761\u4ef6\u7684\u5f71\u54cd\uff0c\u4ece\u800c\u4e3a\u771f\u5b9e\u5b9e\u9a8c\u7684\u8bbe\u8ba1\u63d0\u4f9b\u6307\u5bfc\uff0c\u8282\u7701\u65f6\u95f4\u5e76\u964d\u4f4e\u6210\u672c\u3002PanMg\u53ef\u4ee5\u5e7f\u6cdb\u5e94\u7528\u5230\u9541\u5408\u91d1\u8bbe\u8ba1\u3001\u52a0\u5de5\u53c2\u6570\u786e\u5b9a\uff0c\u4ee5\u53ca\u94f8\u9020\u6027\u8bc4\u4f30\u7b49\u65b9\u9762\u3002<\/p>\n

\u6b64\u5916\uff0c\u901a\u8fc7PanMg\u70ed\u529b\u5b66\u4e0e\u52a8\u529b\u5b66\u6570\u636e\u5e93\u548cPandat\u7684PanP\u6c89\u6dc0\u6a21\u5757\u76f8\u7ed3\u5408\uff0c\u53ef\u4ee5\u5bf9\u70ed\u6495\u88c2\u654f\u611f\u6027\u3001\u534a\u56fa\u6001\u91d1\u5c5e\u52a0\u5de5\u3001\u5ef6\u5c55\u6027\u8bbe\u8ba1\u3001\u6324\u51fa\u5de5\u827a\u4f18\u5316\u3001\u8150\u8680\u548c\u518d\u5faa\u73af\uff0c\u6c27\u5316\u548c\u8868\u9762\u8bbe\u8ba1\u4ee5\u53ca\u9541\u5408\u91d1\u7684\u52a8\u529b\u5b66\u548c\u6c89\u6dc0\u6a21\u62df\u7b49\u65b9\u9762\u8fdb\u884c\u66f4\u6df1\u5165\u7684\u7814\u7a76\u3002<\/p>\n

\u53c2\u8003\u6587\u732e<\/b><\/strong><\/p>\n

1.Qi Ding, Zhan Shi, Mingyue Xu, Nannan Sun, Cong Li, Jiajia Han, Yong Lu,Shuiyuan Yang, Cuiping Wang, Xingjun Liu, Weiwei Xu\uff0cA modified CALPHAD model for thermal expansion coefficient in Invar Ni-Fe(FCC) alloys\u00a0[J]\uff0cComputational Materials Science 152 (2018) 178\u201318<\/p>\n

2.Wei Xie, Dane Morgan\uff0cCALPHAD modeling and ab initio calculations of the Np-U-Zr system[J]\uff0cComputational Materials Science 143 (2018) 505\u2013514<\/p>\n

3.Tazuddin, Hemantkumar N. Aiyer, Amit Chatterjee\uff0cPhase equilibria studies of CaO-SiO2-Al2O3-Fe2O3-MgO system usingCALPHAD\u00a0[J]\uff0cCalphad 60 (2018) 116\u2013125<\/p>\n

4.Taichi Abe, Ying Chen, Arkapol Saengdeejimg, Yoshinao Kobayashi\uff0cComputational phase diagrams for the Nd-based magnets based on thecombined ab\u00a0initio\/CALPHAD approach\u00a0[J]\uff0cScripta Materialia 154 (2018) 305\u2013310<\/p>\n

5.Hai-Lin Chen, Huahai Mao, Qing Chen\uff0cDatabase development and Calphad calculations for high entropyalloys: Challenges, strategies, and tips\u00a0[J]\uff0cMaterials Chemistry and Physics 210 (2018) 279-290<\/p>\n

Rainer Schmid-Fetzer, Fan Zhang\uff0cThe light alloy Calphad databases PanAl and PanMg[J]\uff0cCalphad 61 (2018) 246\u2013263<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u79d1\u6280\u987e\u95ee\u5f20\u535a\u58eb\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu\u3002<\/p>\n

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