{"id":154838,"date":"2018-09-28T06:00:09","date_gmt":"2018-09-27T22:00:09","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=154838"},"modified":"2018-09-27T21:10:30","modified_gmt":"2018-09-27T13:10:30","slug":"%e6%9d%90%e6%96%99%e8%ae%be%e8%ae%a1%e5%92%8c%e5%bc%80%e5%8f%91%ef%bc%9a%e4%bb%8e%e7%bb%8f%e5%85%b8%e7%83%ad%e5%8a%9b%e5%ad%a6%e5%88%b0calphad%e5%92%8cicme%e6%96%b9%e6%b3%95","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=154838","title":{"rendered":"\u4ece\u7ecf\u5178\u70ed\u529b\u5b66\u5230CALPHAD\u548cICME\u65b9\u6cd5 \u6750\u6599\u8bbe\u8ba1\u548c\u5f00\u53d1\u65f6\u4ee3\u5df2\u7ecf\u79bb\u6211\u4eec\u8d8a\u6765\u8d8a\u8fd1"},"content":{"rendered":"

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\u5728\u7eaf\u4e00\u5143\u3001\u4e8c\u5143\u7cfb\u6570\u636e\u7684\u57fa\u7840\u4e0a\uff0c\u5f15\u5165\u4e0a\u8ff0\u52a8\u529b\u5b66\u65b9\u9762\u7684\u7406\u8bba\uff0c\u6700\u7ec8\u8ba1\u7b97\u51faAl-Ni-Zn\u4e09\u5143\u7cfb\u7684\u7c98\u5ea6\u503c\u548c\u51dd\u56fa\u524d\u6cbf\u7684SiCp\u3001TiB2-p\uff08r = 50nm\uff09\u7684\u4e34\u754c\u901f\u5ea6\uff0c\u5982\u56fe7\u6240\u793a\u3002<\/p>\n

\u56fe7<\/p>\n

\"\"<\/p>\n

\u00a0\uff08a\uff09Al-Ni-Zn\u4e09\u5143\u7cfb\u7edf\u7684\u6db2\u76f8\u7ebf\u6295\u5f71\uff0c\uff08b\uff09\u6db2\u76f8\u7ebf\u6e29\u5ea6\u4e0bAl-Ni-Zn\u4e09\u5143\u7cfb\u7684\u7c98\u5ea6\u8ba1\u7b97\u503c\uff0c\uff08c\uff09\u3001\uff08d\uff09\u5206\u522b\u4e3aAl-Ni-Zn\u7194\u4f53\u51dd\u56fa\u524d\u6cbf\u7684SiCp\u3001TiB2-p\uff08r = 50nm\uff09\u7684\u4e34\u754c\u901f\u5ea6<\/p>\n

\u76ee\u524d\u5bf9\u8bb8\u591a\u6750\u6599\u4f53\u7cfb\u7684\u70ed\u529b\u5b66\u7279\u6027\u548c\u5e73\u8861\u76f8\u56fe\u5df2\u6709\u4e00\u5b9a\u7684\u7814\u7a76\uff0c\u4f46\u5bf9\u76f8\u53d8\u548c\u6269\u6563\u884c\u4e3a\u7684\u7814\u7a76\u975e\u5e38\u5c11\uff0c\u76f8\u5e94\u7684\u52a8\u529b\u5b66\u6a21\u578b\u548c\u6570\u636e\u5e93\u57fa\u7840\u6bd4\u8f83\u7f3a\u4e4f\u3002CALPHAD\u6a21\u5f0f\u4e0e\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u548c\u6269\u6563\u6570\u636e\u5e93\u76f8\u7ed3\u5408\uff0c\u53ef\u4ee5\u8fdb\u884c\u5fae\u89c2\u7ec4\u7ec7\u6a21\u62df\u548c\u6027\u80fd\u9884\u6d4b\u3002<\/p>\n

\u4f8b\u5982\uff0cShipeng Shu, Peter B. Wells\u7b49\u4eba\u4f7f\u7528APT\uff08Atom Probe Tomography\uff09\u5b9e\u9a8c\u548cKLMC\u6a21\u62df\uff08Kinetic Lattice Monte Carlo Simulation\uff09\u9610\u8ff0\u4e86\u6709\u4e24\u79cd\u660e\u663e\u6c89\u6dc0\u76f8\u7684\u591a\u7ec4\u5206\u7cfb\u7edf\u4e2d\u7684\u5171\u6c89\u6dc0\u5f62\u8c8c\u7684\u63a7\u5236\u673a\u7406[3]<\/sup>\u3002KLMC\u6a21\u578b\u662f\u5728Bellon\u7b49\u4eba\u7684\u7814\u7a76\u6210\u679c\u4e0a\uff0c\u9009\u7528\u8fd1\u4f3c\u6b63\u89c4\u6eb6\u6db2\u6a21\u578b\uff0c\u5176\u6469\u5c14\u8fc7\u91cf\u81ea\u7531\u80fdGm ab\u7684\u8868\u8fbe\u5f0f\u5982\u4e0b\uff1a<\/p>\n

\"\"\u5176\u4e2d\uff0c\"\"<\/p>\n

\u5e76\u7ed3\u5408\u4e86\u5408\u91d1\u5143\u7d20\u7684bcc\u6676\u683c\u5e38\u6570\u3001\u76f8\u4e92\u4f5c\u7528\u80fd\u548c\u7a7a\u4f4d\u8fc1\u79fb\u7387\u7b49\u6676\u4f53\u5b66\u53c2\u6570\uff0c\u7a7a\u4f4d-\u539f\u5b50\u4ea4\u6362\u7684\u6fc0\u6d3b\u80fd\u9009\u7528FISE\u6a21\u578b\uff0c\u5373\"\"\uff0c\u5176\u4e2d\uff0cEf<\/sub>-Ei<\/sub>\u662f\u6700\u7ec8\u548c\u521d\u59cb\u6784\u578b\u7684\u80fd\u91cf\u5dee\uff0cEa 0\u662f\u4ece\u76f8\u5173\u6587\u732e\u4e2d\u5f15\u5165\u7684\u53c2\u8003\u503c\u3002<\/p>\n

\u56fe8\u30019\u4e3aKLMC\u6a21\u62df\u7ed3\u679c\u548c\u6790\u51fa\u76f8\u7684\u6f14\u53d8\u673a\u5236\uff0c\u53ef\u4ee5\u770b\u51fa\uff0c\u9996\u5148\u5728Cu\u539f\u5b50\u56e2\u7c07\u5916\u9762\u5f62\u6210\u4e00\u5c42MnNiSi\uff0c\u63a5\u7740\u5f62\u6838\u3001\u6709\u5e8f\u5316\uff0c\u5e76\u8fd1\u4e00\u6b65\u957f\u5927\u3002\u5bf9FeCuMnNiSi\u5408\u91d1\u7684\u6a21\u62df\u7814\u7a76\u53d1\u73b0\uff0c\u754c\u9762\u80fd\u3001\u6709\u5e8f\u80fd\u548c\u6269\u6563\u6fc0\u6d3b\u8def\u5f84\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u51b3\u5b9a\u4e86\u5171\u6c89\u6dc0\u5f62\u8c8c\uff0c\u52a8\u529b\u5b66\u8def\u5f84\u5bf9\u4e8e\u7406\u89e3\u591a\u7ec4\u5143\u6210\u5206\u7cfb\u7edf\u4e2d\u7684\u5171\u6c89\u6dc0\u8fc7\u7a0b\u548c\u8bbe\u8ba1\u5fae\u89c2\u7ec4\u7ec7\u63d0\u4f9b\u4e86\u6307\u5bfc\u610f\u4e49\u3002<\/p>\n

\u56fe8<\/p>\n

\"\"<\/p>\n

\uff08a\uff09KLMC\u6a21\u62df\u7b80\u56fe\uff0c\uff08b\uff09Cu-MnNiSi\u6790\u51fa\u653e\u5927\u56fe\uff0c\uff08c\uff09ROI\u6cbfz\u8f74\u7684\u4e00\u7ef4\u6d53\u5ea6\u5206\u5e03<\/p>\n

\u56fe9 KLMC\u6a21\u62df\u7684Cu-MnNiSi\u6790\u51fa\u76f8\u7684\u6f14\u53d8\u8fc7\u7a0b<\/p>\n

\"\"<\/p>\n

\u53e6\u5916\uff0c\u5f00\u653e\u91cf\u5b50\u6750\u6599\u6570\u636e\u5e93\uff08OQMD\uff0cOpen Quantum Materials Database\uff09\u63d0\u4f9b\u4e86\u5927\u91cf\u7684\u6807\u51c6\u6761\u4ef6\u4e0b\u516c\u5171\u7f16\u5236\u7684\u6750\u6599\u7cfb\u7edf\u7684DFT\u6570\u636e[4]<\/sup>\u3002<\/p>\n

Eliceo Sosa, Hongbo Liu\u7b49\u4eba\u5229\u7528\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\uff08GGA\uff0c Generalized Gradient Approximation\uff09\u4e0b\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u5728Material Studio\u7684DMol3\u6a21\u5757\u8fd0\u7528PBE\uff08Perdew-Burke-Ernzerh\uff09\u4ea4\u6362\u5173\u8054\u65b9\u6cd5\u5efa\u7acb\u4e86\u5355\u91d1\u5c5ePt\u548cPd\uff0cPt-core\/Pd12-shell\u548cPd-core\/Pt12-shell\u53cc\u91d1\u5c5e\uff0c\u5e76\u8003\u8651\u5230\u6c27\u5438\u9644\uff0c\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8fdb\u884c\u4e86\u51e0\u4f55\u4f18\u5316[5]<\/sup>\u3002\u5177\u4f53\u7684\uff0c\u6c14\u4f53\u73af\u5883\u5bf9\u6240\u8003\u8651\u7684\u8868\u9762\u7ed3\u6784\u7684\u76f8\u5bf9\u7a33\u5b9a\u6027\u7684\u5f71\u54cd\u901a\u8fc7Ab\u00a0Initio\u4ece\u5934\u7b97\u539f\u5b50\u70ed\u529b\u5b66\u65b9\u6cd5\u5f97\u5230\uff1b\u6c27\u7684\u5316\u5b66\u52bf\u51fd\u6570\u8868\u793a\u4e3a\uff1a<\/p>\n

\"\"<\/p>\n

\u5176\u4e2d\uff0cp0<\/sup>\u4e3a\u5927\u6c14\u538b\u529b\uff0cp\u4e3a\u6c27\u7684\u5206\u538b\uff0c\"\"\u53ef\u7531Dmol3\u8ba1\u7b97\u5f97\u51fa\uff0c\u7531\u5b9e\u9a8c\u503c\u786e\u5b9a\u3002<\/p>\n

\u56fe8\u30019\u4e3a\u76f8\u5e94\u7684\u8ba1\u7b97\u7ed3\u679c\uff0c\u5bf9\u5b8c\u6574\u50ac\u5316\u8fc7\u7a0b\u7684\u9610\u8ff0\u9700\u8981\u52a8\u529b\u5b66\u6a21\u578b\u652f\u6491\uff0c\u539f\u5b50\u70ed\u529b\u5b66\u8ba1\u7b97\u7eb3\u7c73\u56e2\u7c07\u7684\u5409\u5e03\u65af\u81ea\u7531\u80fd\u548c\u9884\u6d4b\u6c14\u76f8\u73af\u5883\u4e2d\u6700\u4f4e\u80fd\u91cf\u7ed3\u6784\u7684\u65b9\u6cd5\u662f\u7814\u7a76\u4e0d\u540c\u538b\u529b\u548c\u6e29\u5ea6\u4e0b\u591a\u76f8\u50ac\u5316\u7cfb\u7edf\u7684\u4e00\u79cd\u6709\u6548\u7684\u65b9\u6cd5\u3002<\/p>\n

\u56fe10 \u4e0d\u540c\u4f4d\u7f6e\u6c27\u539f\u5b50\u7684Gibbs\u81ea\u7531\u80fd\u5dee\u503c\u4e0e\u6e29\u5ea6\u7684\u53d8\u5316\u5173\u7cfb<\/p>\n

\"\"<\/p>\n

\u56fe11 \u6c27\u548c\u4e0d\u540cPt-Pd\u56e2\u7c07\u7684\u76f8\u7a33\u5b9a\u6027\u66f2\u7ebf<\/p>\n

\"\"<\/p>\n

\u5728\u5fae\u89c2\u7ec4\u7ec7\u6f14\u53d8\u6a21\u62df\u65b9\u9762\u8fd8\u6709\u4e00\u4e9b\u91cd\u5927\u7684\u7814\u7a76\u6210\u679c\uff0c\u6bd4\u5982\uff0c\u7ec6\u80de\u81ea\u52a8\u673a\u3001\u8499\u7279\u5361\u7f57\u6a21\u578b\u548c\u57fa\u4e8e\u70ed\u529b\u5b66\u9a71\u52a8\u529b\u548c\u6709\u5e8f\u52bf\u7684\u76f8\u573a\uff08Phase-Field\uff09\u6a21\u62df\u662f\u7814\u7a76\u4e8c\u7ef4\u548c\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u5404\u5411\u5f02\u6027\u3001\u5f39\u6027\u5e94\u53d8\u80fd\u7b49\u56e0\u7d20\u5bf9\u6c89\u6dc0\u7ec4\u7ec7\u5f62\u6001\u6f14\u53d8\u5f71\u54cd\u7684\u6709\u529b\u5de5\u5177\uff0c\u4f46\u4e09\u7ef4\u7ed3\u6784\u6a21\u578b\u7684\u6784\u5efa\u901a\u5e38\u6bd4\u8f83\u590d\u6742\u4e14\u8017\u8d39\u5927\u91cf\u65f6\u95f4\uff0c\u4e0d\u5229\u4e8e\u5de5\u4e1a\u5316\u5e94\u7528\uff0c\u56e0\u6b64\u5efa\u7acb\u5b9e\u7528\u76843D\u5fae\u89c2\u7ed3\u6784\u6a21\u578b\u5728\u8bbe\u8ba1\u9636\u6bb5\u521d\u671f\u9884\u6d4b\u65b0\u6750\u6599\u6216\u90e8\u4ef6\u7684\u673a\u68b0\u548c\u7269\u7406\u6027\u80fd\u8fd8\u9700\u8981\u7ee7\u7eed\u52aa\u529b\u7814\u7a76[6,7]<\/sup>\u3002<\/p>\n

\u6750\u6599\u8bbe\u8ba1\u548c\u5f00\u53d1\u7684\u672a\u6765\u5c06\u57fa\u4e8eICME\u65b9\u6cd5\uff0cICME\u662f\u5c06\u6750\u6599\u8bbe\u8ba1\u3001\u5236\u9020\u5de5\u827a\u8bbe\u8ba1\u548c\u7cfb\u7edf\u8bbe\u8ba1\u96c6\u5408\u5230\u6574\u4f53\u7684\u8ba1\u7b97\u6846\u67b6\u4e2d\uff0c\u5982\u56fe12\u6240\u793a\uff0c\u53ef\u4ee5\u901a\u8fc7\u6a21\u62df\u6307\u5b9a\u9009\u533a\u4f4d\u7f6e\u7684\u5fae\u89c2\u7ed3\u6784\u548c\u6027\u80fd\uff0c\u4ece\u800c\u5f97\u5230\u6700\u4f73\u7684\u5de5\u7a0b\u4ea7\u54c1\u3002<\/p>\n

\u56fe12 ICME\u5e94\u7528\u6d41\u7a0b<\/p>\n

\"\"<\/p>\n

\u7136\u800c\uff0cICME\u6846\u67b6\u7684\u5b9e\u73b0\u9664\u4e86\u7f3a\u4e4f\u5145\u8db3\u7684\u52a8\u529b\u5b66\u6a21\u578b\u548c\u6570\u636e\u5e93\u57fa\u7840\u4e4b\u5916\uff0c\u5728\u6a21\u578b\u96c6\u6210\u65b9\u9762\u540c\u6837\u9762\u4e34\u6311\u6218\uff0c\u56e0\u4e3a\u5f53\u524d\u7684\u6750\u6599\u5efa\u6a21\u5206\u5272\u4e3a\u5546\u4e1a\u8f6f\u4ef6\u548c\u89e3\u51b3\u7279\u5b9a\u95ee\u9898\u7684\u7814\u7a76\u4ee3\u7801\uff0c\u6ca1\u6709\u5b8c\u5168\u96c6\u6210\uff0c\u800c\u8fd9\u79cd\u96c6\u6210\u9700\u8981\u8de8\u5b66\u79d1\u4ee5\u53ca\u5de5\u4e1a\u548c\u5b66\u672f\u754c\u5728\u591a\u7ef4\u5ea6\u6a21\u62df\u65b9\u9762\u7684\u5408\u4f5c\uff0c\u6765\u89e3\u51b3\u4e0d\u540c\u5c3a\u5ea6\u7684\u6750\u6599\u548c\u5de5\u827a\u6a21\u578b\u4e2d\u7684\u57fa\u672c\u6570\u503c\u95ee\u9898\uff0c\u540c\u65f6\u63a5\u53e3\u6280\u672f\u548c\u81ea\u52a8\u6570\u636e\u4f20\u8f93\u7b49\u8d2f\u7a7f\u6574\u4e2aICME\u8fc7\u7a0b[2]<\/sup>\u3002\u4e0d\u8fc7\uff0c\u7f8e\u56fd\u3001\u6b27\u6d32\u548c\u4e2d\u56fd\u7b49\u56fd\u5bb6\u5728\u8fd1\u51e0\u6765\u6765\u5df2\u7ecf\u4e3aMGI\/ICME\u7684\u6570\u636e\u5e93\u3001\u6a21\u578b\u548c\u65b9\u6cd5\u8bba\u7b49\u65b9\u9762\u505a\u51fa\u4e86\u91cd\u5927\u52aa\u529b\uff0c\u76f8\u4fe1\u968f\u7740\u8fdb\u4e00\u6b65\u7684\u53d1\u5c55\uff0c\u6750\u6599\u8bbe\u8ba1\uff08Materials by Design\uff09\u7684\u672a\u6765\u5c06\u53d8\u5f97\u8d8a\u6765\u8d8a\u6709\u53ef\u80fd\u3002<\/p>\n

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

[1]Ying Yang\uff0cLing\u00a0Wang\uff0c\u00a0Lance Snead\uff0cSteven J. Zinkle\uff0cDevelopment of novel Cu-Cr-Nb-Zr alloys with the aid of\u00a0computational thermodynamics\u00a0[J]\uff0cMaterials and Design 156 (2018) 370-380<\/p>\n

[2]Renhai Shi, Alan A. Luo\uff0cApplications of CALPHAD modeling and databases in advanced lightweightmetallic materials\u00a0[J], Calphad 62 (2018) 1\u201317<\/p>\n

[3]Shipeng Shu, Peter B. Wells, Nathan Almirall, G. Robert Odette, Dane D. Morgan\uff0cThermodynamics and kinetics of core-shell versus appendage coprecipitationmorphologies: An example in the Fe-Cu-Mn-Ni-Si\u00a0system\u00a0[J], Acta Materialia 157 (2018) 298-306<\/p>\n

[4]Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak, Muratahan Aykol, Stephan R\u00fchland Chris Wolverton\uff0cThe Open Quantum Materials Database (OQMD):\u00a0assessing the accuracy of DFT formation energies\u00a0[J], npj Computational Materials (2015) 1, 15010; doi:10.1038\/npjcompumats.2015.10<\/p>\n

[5]Eliceo Sosa, Hongbo Liu\uff0cOxygen adsorption on Pt-Pd nanoclusters by DFT and ab initioatomistic thermodynamics\u00a0[J], Journal of Alloys and Compounds 735 (2018) 643-653<\/p>\n

[6]Kaldre, A. Bojarevics, I. Grants, T. Beinerts, M. Kalvans, M. Milgravis,G. Gerbeth, Nanoparticle dispersion in liquid metals by electromagnetically induced\u00a0acoustic cavitation, Acta Materilia. 118 (2016) 253\u2013259<\/p>\n

[7]Y. Chen, J.Q. Xu, H. Choi, M. Pozuelo, X. Ma, S. Bhowmick, J.M. Yang,S. Mathaudhu, X.C. Li, Processing and properties of magnesium containing a dense\u00a0uniform dispersion of nanoparticles, Nature 528 (2015) 539\u2013543<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u4e13\u680f\u79d1\u6280\u987e\u95ee\u5f20\u535a\u58eb\u6574\u7406\u3002<\/p>\n

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