{"id":1785,"date":"2019-05-22T02:47:44","date_gmt":"2019-05-22T02:47:44","guid":{"rendered":"http:\/\/www.meetyoucarbide.com\/single-post-inventory-progress-in-the-application-of-first-principles-in-materials-science\/"},"modified":"2020-05-04T13:12:06","modified_gmt":"2020-05-04T13:12:06","slug":"inventory-progress-in-the-application-of-first-principles-in-materials-science","status":"publish","type":"post","link":"https:\/\/www.meetyoucarbide.com\/ja\/%e6%9d%90%e6%96%99%e7%a7%91%e5%ad%a6%e3%81%ae%e7%ac%ac%e4%b8%80%e5%8e%9f%e7%90%86%e3%81%ae%e9%81%a9%e7%94%a8%e3%81%ab%e3%81%8a%e3%81%91%e3%82%8b%e7%9b%ae%e9%8c%b2%e3%81%ae%e9%80%b2%e8%a1%8c%e7%8a%b6\/","title":{"rendered":"\u30a4\u30f3\u30d9\u30f3\u30c8\u30ea\uff1a\u6750\u6599\u79d1\u5b66\u306b\u304a\u3051\u308b\u7b2c\u4e00\u539f\u7406\u306e\u9069\u7528\u306e\u9032\u5c55"},"content":{"rendered":"
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Benkabou and H. Rached et al. used the first principle to calculate quaternary CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys (a class of intermetallic compounds, which can be described as X2YZ or XX0YZ, where X, X0 and Y Is a transition metal element, Z is a group III, IV or V element, generally contains non-ferromagnetic elements, but the compound exhibits ferromagnetic) electronic structure, calculated using the full potential linear affixed plane wave method (FLAPW) and GGA-PBE approximation. Figure 4 shows the results of state density calculations for the corresponding structures, showing that these compounds exhibit semi-metallic ferromagnets in a few states, CoRhMnGe and CoRhMnSi compounds and their magnetic moments are basically consistent with Slater-Pauling’s law, indicating their semi-metallic properties. High spin polarization, in addition to CoRhMnSi, these compounds are stable in the YI structure [7].<\/div>\n
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\"\"<\/p>\n

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\u7d50\u679c\u306f\u3001\u30d5\u30a7\u30eb\u30df\u30a8\u30cd\u30eb\u30ae\u30fc (EF) \u304c\u30a8\u30cd\u30eb\u30ae\u30fc\u6e96\u4f4d\u5206\u5e03\u304c\u5bc6\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u30d0\u30f3\u30c9\u3092\u901a\u904e\u3057\u3001\u5168\u72b6\u614b\u5bc6\u5ea6\u304c EF \u3068\u4ea4\u5dee\u3059\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u304a\u308a\u3001Ti-3d \u72b6\u614b\u306e\u96fb\u5b50\u7279\u6027\u306b\u3088\u3063\u3066 TiN \u304c\u30e1\u30bf\u30ed\u30a4\u30c9\u7279\u6027\u3092\u6301\u3064\u3053\u3068\u304c\u6c7a\u5b9a\u3055\u308c\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059 [8 ]\u3002<\/div>\n
\u56f34 TiN\u819c\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30d0\u30f3\u30c9\u69cb\u9020(a)\u3001\u5b8c\u5168\u5bc6\u5ea6(b)\u3001\u5c40\u6240\u5bc6\u5ea6(c)<\/div>\n

\"\"<\/p>\n

\u6a5f\u68b0\u7684\u7279\u6027\u306e\u8a08\u7b97<\/h2>\n
The elastic constant Cij is a basic parameter describing the mechanical properties of materials. It is closely related to basic solid phenomena, such as interatomic bonding, state equations and phonon spectra, as well as thermodynamic properties such as specific heat, thermal expansion, Debye temperature and Gr\u00fcneisen parameters. Related. Theoretically, there are 21 independent elastic constants Cij, but the symmetry of the cubic crystal reduces this value to only 3 (C11, C12 and C44), and the shear modulus G, Young’s modulus E and Poisson are derived from the elastic constants. Ratio n, then estimate the Debye temperature from the average sound velocity Vm:<\/div>\n
\u3053\u3053\u3067\u3001H \u306f\u30d7\u30e9\u30f3\u30af\u5b9a\u6570\u3001KB \u306f\u30dc\u30eb\u30c4\u30de\u30f3\u5b9a\u6570\u3001Va \u306f\u539f\u5b50\u4f53\u7a4d\u3001Vm \u306f\u30ca\u30d3\u30a8\u306e\u5f0f\u3067\u305b\u3093\u65ad\u5f3e\u6027\u7387 G \u3068\u4f53\u7a4d\u5f3e\u6027\u7387 B \u304b\u3089\u6c42\u3081\u3089\u308c\u308b\u7e26\u65b9\u5411\u3068\u6a2a\u65b9\u5411\u306e\u97f3\u901f vl \u3068 vt \u306b\u3088\u3063\u3066\u6c42\u3081\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002 .<\/div>\n
\u305f\u3068\u3048\u3070\u3001Shuo Huang et al\u3002\u6700\u521d\u306e\u539f\u7406\u3092\u7d44\u307f\u5408\u308f\u305b\u3066\u3001[001]\u65b9\u5411\u306eFeCrCoMnAlx\uff080.6\u2264\u22641.5\uff09\u9ad8\u30a8\u30f3\u30c8\u30ed\u30d4\u30fc\u5408\u91d1\u4f53\u5fc3\u7acb\u65b9\u56fa\u6eb6\u4f53\u76f8\u306e\u5f3e\u6027\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u3068\u7406\u60f3\u7684\u306a\u5f15\u5f35\u5f37\u5ea6\u3092\u6c7a\u5b9a\u3057\u307e\u3057\u305f\u3002\u7d50\u679c\u3092\u56f35\u306b\u793a\u3057\u307e\u3059\u3002\u8003\u616e\u3057\u305f\u7d44\u6210\u7bc4\u56f2\u5185\u3067\u3001bcc\u69cb\u9020\u306f\u3001fcc\u304a\u3088\u3073hcp\u69cb\u9020\u306e\u5f37\u78c1\u6027\u304a\u3088\u3073\u5e38\u78c1\u6027\u72b6\u614b\u3088\u308a\u3082\u4f4e\u3044\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6301\u3064\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3057\u305f\u3002\u7406\u8ad6\u7684\u306a\u30ad\u30e5\u30ea\u30fc\u6e29\u5ea6\u306b\u57fa\u3065\u3044\u3066\u3001\u3059\u3079\u3066\u306e\u5408\u91d1\u306f\u5ba4\u6e29\u3067\u5f37\u78c1\u6027\u3067\u3042\u308b\u3068\u4e88\u60f3\u3055\u308c\u3001[001] \u65b9\u5411\u306e\u7406\u60f3\u7684\u306a\u5f15\u5f35\u5f37\u5ea6\u306f\u3001\u7d04 9% \u306e\u6700\u5927\u6b6a\u307f\u3067 7.7 GPa \u3067\u3042\u308b\u3068\u4e88\u60f3\u3055\u308c\u307e\u3059\u3002 \uff21\uff4c\u6fc3\u5ea6\u3092\u4e0b\u3052\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u3055\u3089\u306b\u5f37\u5ea6\u3092\u4e0a\u3052\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u3002 [9]\u3002<\/div>\n
Fig.5 FeCrCoMnAlx \u30cf\u30a4\u30a8\u30f3\u30c8\u30ed\u30d4\u30fc\u5408\u91d1\u306e\u5f3e\u6027\u5b9a\u6570\u3001\u30c7\u30d0\u30a4\u6e29\u5ea6\u3001\u5fdc\u529b-\u3072\u305a\u307f\u66f2\u7dda<\/div>\n

\"\"<\/p>\n

\u8868\u9762\u307e\u305f\u306f\u754c\u9762\u7279\u6027\u306e\u8a08\u7b97<\/h2>\n
\u6700\u8fd1\u3001Yu Lu\u3089\u3002\u306f\u3001Sn9Zn-1Al2O3-xCu \u8907\u5408\u308d\u3046\u6750\u3092\u4f7f\u7528\u3057\u3066 6061 \u30a2\u30eb\u30df\u30cb\u30a6\u30e0\u5408\u91d1\u3092\u308d\u3046\u4ed8\u3051\u3057\u3001\u308d\u3046\u4ed8\u3051\u6027\u80fd\u306b\u53ca\u307c\u3059 Cu \u5143\u7d20\u3068 Al2O3 \u7c92\u5b50\u306e\u6dfb\u52a0\u306e\u5f71\u97ff\u3092\u7814\u7a76\u3057\u307e\u3057\u305f\u3002\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6 (DFT) \u3068 GGA-PBE \u306e\u7406\u8ad6\u306b\u57fa\u3065\u3044\u3066\u3001Al2O3\/Sn9Zn \u306e\u754c\u9762\u69cb\u9020\u3001\u754c\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u3001\u63a5\u89e6\u89d2\u3001\u304a\u3088\u3073\u96fb\u5b50\u7279\u6027\u306b\u95a2\u3059\u308b\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002\u8a08\u7b97\u306f\u3001Sn9Zn-1Al2O3-4.5Cu \u3068 Sn9Zn-1Al2O3-6Cu \u304c\u5b89\u5b9a\u3057\u305f\u69cb\u9020\u3092\u6301\u3064\u3053\u3068\u3092\u793a\u3057\u3001\u5bfe\u5fdc\u3059\u308b\u7d50\u679c\u3092\u56f3 6 \u3068\u56f3 7 \u306b\u793a\u3057\u307e\u3059 [10]\u3002<\/div>\n
\u56f3 6. \u69cb\u9020\u3054\u3068\u306b\u7570\u306a\u308b\u96fb\u8377\u5bc6\u5ea6\u306e\u9055\u3044\u3092\u6301\u3064\u7b49\u9ad8\u9762:\uff08a\uff09Sn9Zn-1Al2O3\u3001\uff08b\uff09Sn9Zn-1Al2O3-4.5Cu<\/div>\n

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\u56f37 \u7570\u306a\u308b\u69cb\u9020\u306e\u5c40\u5728\u72b6\u614b\u5bc6\u5ea6\uff1a\uff08a\uff09Sn9Zn-1Al2O3\u3001\uff08b\uff09Sn9Zn-1Al2O3-4.5Cu<\/div>\n

\"\"<\/p>\n

\u305d\u306e\u4ed6\u306e\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3<\/h2>\n
\u305f\u3068\u3048\u3070\u3001Kulwinder Kaur \u3089\u3002\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6 (DFT) \u3068\u30dc\u30eb\u30c4\u30de\u30f3\u900f\u904e\u7406\u8ad6\u3092\u4f7f\u7528\u3057\u3066\u3001fcc HfRhSb \u306e\u9ad8\u6e29\u71b1\u96fb\u7279\u6027\u3092\u7814\u7a76\u3057\u307e\u3057\u305f\u3002\u56f3 8 \u3068 9 \u306f\u3001\u8a08\u7b97\u3055\u308c\u305f\u30a8\u30cd\u30eb\u30ae\u30fc \u30d0\u30f3\u30c9\u69cb\u9020\u3068\u72b6\u614b\u5bc6\u5ea6\u3001\u304a\u3088\u3073\u3044\u304f\u3064\u304b\u306e\u7269\u7406\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u4f1d\u9001\u7279\u6027\u306e\u7406\u8ad6\u306f\u3001\u30d0\u30f3\u30c9\u69cb\u9020\u306e\u8a08\u7b97\u3001\u525b\u4f53\u30d0\u30f3\u30c9\u306b\u304a\u3051\u308b\u30dc\u30eb\u30c4\u30de\u30f3\u4f1d\u9001\u7406\u8ad6\u3001\u304a\u3088\u3073\u5b9a\u6570\u7de9\u548c\u6642\u9593\u8fd1\u4f3c (RTA) \u304b\u3089\u59cb\u307e\u308a\u307e\u3059\u3002\u30ea\u30b8\u30c3\u30c9 \u30d1\u30d5\u30a9\u30fc\u30de\u30f3\u30b9 \u30d0\u30f3\u30c9\u8fd1\u4f3c (RBA) \u306f\u3001\u30d0\u30f3\u30c9\u69cb\u9020\u3068\u71b1\u96fb\u5fdc\u7b54\u306e\u95a2\u4fc2\u3092\u8abf\u3079\u308b\u52b9\u679c\u7684\u306a\u30c4\u30fc\u30eb\u3067\u3059 [11]\u3002<\/div>\n
\u56f3 8 (a) \u30a8\u30cd\u30eb\u30ae\u30fc \u30d0\u30f3\u30c9\u69cb\u9020 (b) \u5b8c\u5168\u306a\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6 (c) \u30d5\u30a9\u30ce\u30f3\u5206\u6563 (d) \u30d5\u30a9\u30ce\u30f3 DOS<\/div>\n

\"\"<\/p>\n

\u56f3 9 \u6e29\u5ea6\u306e\u95a2\u6570\u3068\u3057\u3066\u306e\u30bc\u30fc\u30d9\u30c3\u30af\u4fc2\u6570\u3001\u4f1d\u5c0e\u7387\u3001\u71b1\u4f1d\u5c0e\u7387\u3001\u304a\u3088\u3073\u71b1\u96fb\u52b9\u7387 ZT<\/div>\n

\"\"<\/p>\n

\u53c2\u7167<\/h2>\n
1.Heisenberg W. \u904b\u52d5\u5b66\u7684\u304a\u3088\u3073\u6a5f\u68b0\u7684\u95a2\u4fc2\u306e\u91cf\u5b50\u8ad6\u7684\u518d\u89e3\u91c8 [J]\u3002 Z \u7269\u7406\u5b66\u30011925 \u5e74\u300133: 879<\/div>\n
2. Schrodinger E, Quantisierung als eigenwertproblem I [J]. Ann der Phys, 1926, 9: 361<\/div>\n
3.Hohenberg P\u3001Kohn W.\u4e0d\u5747\u4e00\u96fb\u5b50\u30ac\u30b9[J]\u3002 Phys Rev B\u30011964\u3001136(3): 864<\/div>\n
4.Kohn W\u3001Sham L J. \u4ea4\u63db\u52b9\u679c\u3068\u76f8\u95a2\u52b9\u679c\u3092\u542b\u3080\u81ea\u5df1\u77db\u76fe\u306e\u306a\u3044\u65b9\u7a0b\u5f0f [J]\u3002 Phys Rev A\u30011965\u3001140(4): 1133<\/div>\n
5.Leineweber\u3001T. Hickel\u3001B. Azimi-Manavi\u3001SB Maisel\u3001DFT \u8a08\u7b97\u306b\u3088\u3063\u3066\u5206\u6790\u3055\u308c\u305f Fe4C \u5bfe Fe4N \u306e\u7d50\u6676\u69cb\u9020: Fcc \u30d9\u30fc\u30b9\u306e\u683c\u5b50\u9593\u8d85\u69cb\u9020\u306e\u63a2\u7d22 [J]\u3001Acta Materialia 140 (2017) 433-442<\/div>\n
6. Zhilin Li, Chunyang Xia, Zhengping Zhang, Meiling Dou, Jing Ji, Ye Song, Jingjun Liu, Feng Wang\uff0c\u5316\u5b66\u91cf\u8ad6\u7d44\u6210\u304b\u3089\u5916\u308c\u305f\u8584\u819c\u592a\u967d\u96fb\u6c60\u7528\u306e\u30b1\u30b9\u30c6\u30e9\u30a4\u30c8 Cu2ZnSnS4 \u306e\u76f8\u5b89\u5b9a\u6027\u306b\u95a2\u3059\u308b\u7b2c\u4e00\u539f\u7406\u7814\u7a76 [J]\uff0c Journal of Alloys and Compounds 768 (2018) 644-651<\/div>\n
7.Benkabou\u3001H. Rached\u3001A. Abdellaoui\u3001D. Rached\u3001R. Khenata\u3001MH Elahmar\u3001B. Abidri\u3001N. Benkhettou\u3001S. Bin-Omran\u3001\u30db\u30a4\u30b9\u30e9\u30fc\u56db\u5143\u5408\u91d1 CoRhMnZ (Z= Al\u3001Ga\u3001Ge\u3001Si) \u3092\u7b2c\u4e00\u539f\u7406\u8a08\u7b97 [J]\u3001Journal of Alloys and Compounds 647 (2015) 276-286<\/div>\n
8. Huijin Song, Peng Gu, Xinghua Zhu, Qiang Yan, Dingyu Yang\uff0c\u7b2c\u4e00\u539f\u7406\u306b\u57fa\u3065\u304f TiN \u819c\u306e\u96fb\u5b50\u69cb\u9020\u3068\u5149\u5b66\u7279\u6027\u306b\u95a2\u3059\u308b\u7814\u7a76 [J]\uff0cPhysica B: Condensed Matter 545 (2018) 197\u2013202<\/div>\n
9.Shuo Huang\u3001Xiaoqing Li\u3001He Huang\u3001Erik Holmstrom\u3001Levente Vitos\u3001FeCrCoMnAlx high-entropy Alloys from first-principle [J]\u3001Materials Chemistry and Physics 210 (2018) 37-42<\/div>\n
10.Yu Lu\u3001Le Ma\u3001Shu-yong Li\u3001Wei Zuo\u3001Zhi-qiang Ji\u3001Min Ding\u3001Sn9Zn-1Al2O3 \u306f\u3093\u3060\u4ed8\u3051 6061 \u30a2\u30eb\u30df\u30cb\u30a6\u30e0\u5408\u91d1\u306e\u754c\u9762\u6319\u52d5\u3068\u6a5f\u68b0\u7684\u7279\u6027\u306b\u5bfe\u3059\u308b Cu \u5143\u7d20\u6dfb\u52a0\u306e\u5f71\u97ff: \u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3068\u5b9f\u9a13\u7814\u7a76 [J]\uff0cJournal of Alloys and Compounds 765 (2018) 128-139<\/div>\n
11.Kulwinder Kaur\u3001Ranjan Kumar\u3001DP Rai\u3001\u9ad8\u6e29\u3067\u306e HfRhSb \u30cf\u30fc\u30d5\u30db\u30a4\u30b9\u30e9\u30fc\u5316\u5408\u7269\u306e\u6709\u671b\u306a\u71b1\u96fb\u5fdc\u7b54: \u6700\u521d\u306e\u539f\u7406\u7814\u7a76 [J]\u3001Journal of Alloys and Compounds 763 (2018) 1018-1023<\/div>\n<\/div>\n<\/div>\n

<\/p>","protected":false},"excerpt":{"rendered":"

The first principle is actually a philosophical term put forward by the ancient Greek philosopher Aristotle: there is a basic proposition in each system, which cannot be violated or deleted.The first principle is actually a philosophical term put forward by the ancient Greek philosopher Aristotle: there is a basic proposition in each system, which cannot be violated or deleted. Figure 1 Aristotle In the field of materials science, the first principle refers to the principle of atomic nucleus and electron interaction and its basic motion law. Using quantum mechanics, from the specific requirements, after a series of approximations, the Schrodinger wave equation is directly solved to obtain the electronic structure….<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[79],"tags":[],"class_list":["post-1785","post","type-post","status-publish","format-standard","hentry","category-materials-weekly"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1785","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/comments?post=1785"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1785\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/media?parent=1785"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/categories?post=1785"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/tags?post=1785"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}