{"id":1729,"date":"2019-05-22T02:47:44","date_gmt":"2019-05-22T02:47:44","guid":{"rendered":"http:\/\/www.meetyoucarbide.com\/single-post-tips-the-basic-principles-and-applications-of-molecular-dynamics\/"},"modified":"2020-05-04T13:12:05","modified_gmt":"2020-05-04T13:12:05","slug":"tips-the-basic-principles-and-applications-of-molecular-dynamics","status":"publish","type":"post","link":"https:\/\/www.meetyoucarbide.com\/ja\/%e5%88%86%e5%ad%90%e5%8b%95%e5%8a%9b%e5%ad%a6%e3%81%ae%e5%9f%ba%e6%9c%ac%e5%8e%9f%e7%90%86%e3%81%a8%e5%bf%9c%e7%94%a8%e3%81%ae%e3%83%92%e3%83%b3%e3%83%88\/","title":{"rendered":"\u30d2\u30f3\u30c8\uff1a\u5206\u5b50\u52d5\u529b\u5b66\u306e\u57fa\u672c\u539f\u7406\u3068\u5fdc\u7528"},"content":{"rendered":"<div class=\"vgblk-rw-wrapper limit-wrapper\">\n<div>\n<div>In order for the microscopic simulation system to reflect the macroscopic experimental phenomena, it is necessary to periodically replicate the simulated object system through periodic boundary conditions to avoid edge effects that do not exist in practice. In principle, the theoretical study of any molecular system requires the solution of the time-dependent Schr\u00f6dinger equation. However, in practice, more attention is paid to the trajectory of the nucleus. Such a trajectory can be obtained by solving the classical mechanical equation of motion using the Born-Oppenheimer approximation. Alder and Wainwright have said that computer simulation experiments will become an important bridge connecting macroscopic experimental phenomena and microscopic nature. After 10 years of their first molecular dynamics simulation experiments, French physicist Verlet proposed an integration algorithm for Newton&#8217;s equations of motion. At the same time, another set of algorithms for generating and recording pairs of neighboring atoms is proposed, which greatly simplifies the calculation of the interaction between atoms. These two algorithms are still widely used in practice in some variants [1, 2].<\/div>\n<div>A variety of atomic-level simulation methods have been developed over the past few decades, including lattice statics, lattice dynamics, Monte Carlo, and molecular dynamics. Among them, molecular dynamics is especially suitable for the study of plastic deformation. It studies the real-time behavior of deformation process through the solution of Newton&#8217;s equation of the atomic interaction system of some defined interatomic interaction potential functions, and includes the non-simplification of the lattice. Harmonicity, height unevenness of internal stress, and transient response of the system.<\/div>\n<div>\u5206\u5b50\u52d5\u529b\u5b66\u306f\u3001\u4e3b\u306b\u30cb\u30e5\u30fc\u30c8\u30f3\u529b\u5b66\u306b\u4f9d\u5b58\u3057\u3066\u5206\u5b50\u30b7\u30b9\u30c6\u30e0\u306e\u904b\u52d5\u3092\u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3057\u3001\u5206\u5b50\u30b7\u30b9\u30c6\u30e0\u306e\u3055\u307e\u3056\u307e\u306a\u72b6\u614b\u3067\u69cb\u6210\u3055\u308c\u308b\u30b7\u30b9\u30c6\u30e0\u304b\u3089\u30b5\u30f3\u30d7\u30eb\u3092\u62bd\u51fa\u3057\u3001\u305d\u308c\u306b\u3088\u3063\u3066\u30b7\u30b9\u30c6\u30e0\u306e\u914d\u7f6e\u7a4d\u5206\u3092\u8a08\u7b97\u3057\u3001\u3055\u3089\u306b\u914d\u7f6e\u306e\u7d50\u679c\u306b\u57fa\u3065\u3044\u3066\u30b7\u30b9\u30c6\u30e0\u3092\u8a08\u7b97\u3057\u307e\u3059\u7a4d\u5206\u3002\u71b1\u529b\u5b66\u91cf\u3068\u305d\u306e\u4ed6\u306e\u5de8\u8996\u7684\u7279\u6027\u3002\u539f\u5b50\u6838\u3068\u96fb\u5b50\u3067\u69cb\u6210\u3055\u308c\u308b\u591a\u4f53\u7cfb\u306e\u904b\u52d5\u65b9\u7a0b\u5f0f\u3092\u89e3\u304d\u307e\u3059\u3002\u591a\u6570\u306e\u539f\u5b50\u7d44\u6210\u306e\u30b7\u30b9\u30c6\u30e0\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u554f\u984c\u3092\u89e3\u304f\u3053\u3068\u304c\u3067\u304d\u308b\u8a08\u7b97\u624b\u6cd5\u3067\u3059\u3002\u7269\u8cea\u306e\u5de8\u8996\u7684\u306a\u9032\u5316\u7279\u6027\u3092\u76f4\u63a5\u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3067\u304d\u308b\u3060\u3051\u3067\u306a\u304f\u3001\u30c6\u30b9\u30c8\u7d50\u679c\u3068\u3082\u4e00\u81f4\u3057\u307e\u3059\u3002\u540c\u69d8\u306e\u8a08\u7b97\u306b\u3088\u308a\u3001\u5fae\u7d30\u69cb\u9020\u3001\u7c92\u5b50\u904b\u52d5\u3001\u304a\u3088\u3073\u5de8\u8996\u7684\u7279\u6027\u3068\u306e\u95a2\u4fc2\u306e\u660e\u78ba\u306a\u30a4\u30e1\u30fc\u30b8\u3082\u5f97\u3089\u308c\u3001\u65b0\u3057\u3044\u7406\u8ad6\u3084\u6982\u5ff5\u306e\u958b\u767a\u306b\u5f37\u529b\u306a\u6280\u8853\u30b5\u30dd\u30fc\u30c8\u3092\u63d0\u4f9b\u3057\u307e\u3059\u3002<\/div>\n<div>\u5206\u5b50\u52d5\u529b\u5b66\u306e\u5bfe\u8c61\u306f\u7c92\u5b50\u7cfb\u3067\u3059\u3002\u30b7\u30b9\u30c6\u30e0\u5185\u306e\u539f\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u306f\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u306b\u3088\u3063\u3066\u8a18\u8ff0\u3055\u308c\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u306e\u30bf\u30a4\u30d7\u3068\u305d\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u3092\u6b63\u3057\u304f\u9078\u629e\u3059\u308b\u3053\u3068\u306f\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u7d50\u679c\u306b\u304a\u3044\u3066\u91cd\u8981\u306a\u5f79\u5272\u3092\u679c\u305f\u3057\u307e\u3059\u3002\u307b\u3068\u3093\u3069\u306e\u5834\u5408\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb 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\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u306f\u3001\u96fb\u5b50\u7d50\u5408\u306e\u591a\u4f53\u7279\u6027\u3092\u3042\u308b\u7a0b\u5ea6\u7d44\u307f\u5408\u308f\u305b\u3066\u3044\u307e\u3059\u3002<\/div>\n<div>\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u306e\u4fe1\u983c\u6027\u306f\u3001\u4e3b\u306b\u529b\u5834\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u306e\u7cbe\u5ea6\u306b\u4f9d\u5b58\u3057\u3001\u529b\u5834\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u306f\u3001\u5b9f\u9a13\u89b3\u6e2c\u30c7\u30fc\u30bf\u3068\u91cf\u5b50\u529b\u5b66\u7684 ab initio \u30c7\u30fc\u30bf\u3092\u30d5\u30a3\u30c3\u30c6\u30a3\u30f3\u30b0\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u53d6\u5f97\u3067\u304d\u307e\u3059\u3002\u73fe\u5728\u3001\u751f\u4f53\u9ad8\u5206\u5b50\u30b7\u30b9\u30c6\u30e0\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u6700\u3082\u5e83\u304f\u4f7f\u7528\u3055\u308c\u3066\u3044\u308b\u5206\u5b50\u529b\u5834\u306f\u3001CHARMM \u529b\u5834\u3068 AMBER 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1 \u306f\u3001\u5206\u5b50\u52d5\u529b\u5b66\u306e\u6642\u9593\u6b21\u5143\u3068\u7a7a\u9593\u6b21\u5143\u306e\u9593\u306e\u53cd\u6bd4\u4f8b\u95a2\u4fc2\u3092\u56f3\u306e\u5de6\u304b\u3089\u53f3\u306b\u793a\u3057\u3066\u3044\u307e\u3059\u3002(1) \u6c34\u3001\u7d30\u80de\u306e\u57fa\u672c\u6210\u5206\u3002 (2) \u30a6\u30b7\u30c8\u30ea\u30d7\u30b7\u30f3\u30a4\u30f3\u30d2\u30d3\u30bf\u30fc\u3001\u547c\u5438\u884c\u52d5\u3092\u30df\u30ea\u79d2\u5358\u4f4d\u3067\u8abf\u3079\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u9175\u7d20; (3) \u30ea\u30dc\u30bd\u30fc\u30e0\u3001\u907a\u4f1d\u60c5\u5831\u3092\u89e3\u8aad\u3057\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u3092\u751f\u6210\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u8907\u96d1\u306a\u751f\u7269\u5b66\u7684\u88c5\u7f6e; (4) \u7d2b\u8272\u306e\u7d30\u83cc\u306e\u5149\u5408\u6210\u819c\u65ad\u7247\u3001\u3053\u306e\u56f3\u306f\u3001\u30ea\u30f3\u8102\u8cea\u4e8c\u91cd\u5c64\u3068\u5149\u5316\u5b66\u53cd\u5fdc\u4e2d\u5fc3\u306b\u57cb\u3081\u8fbc\u307e\u308c\u305f\u96c6\u5149\u8907\u5408\u4f53\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002<\/div>\n<div>\u56f31 \u53e4\u5178\u5206\u5b50\u52d5\u529b\u5b66\u306e\u6642\u9593\u3068\u7a7a\u9593\u306e\u30b9\u30b1\u30fc\u30eb\u95a2\u4fc2<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_f17fe3b661bc48cf8688cd9771c08d46mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf \u30d7\u30ed\u30bb\u30c3\u30b5\u306e\u6025\u901f\u306a\u6210\u9577\u3068\u5927\u898f\u6a21\u4e26\u5217\u30b3\u30f3\u30d4\u30e5\u30fc\u30c6\u30a3\u30f3\u30b0 \u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u958b\u767a\u3001\u5927\u898f\u6a21\u4e26\u5217\u5316\u307e\u305f\u306f\u72ec\u81ea\u306e\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u6280\u8853\u3068\u30b9\u30b1\u30fc\u30e9\u30d6\u30eb\u306a\u5206\u5b50\u52d5\u529b\u5b66\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u7d44\u307f\u5408\u308f\u305b\u306b\u3088\u308a\u3001\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf \u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u3001\u8ee2\u4f4d\u304b\u3089\u7c92\u754c\u30d9\u30fc\u30b9\u306e\u5909\u5f62\u30e1\u30ab\u30cb\u30ba\u30e0\u306b\u307e\u3067\u53ca\u3073\u307e\u3059\u3002\u7c92\u5b50\u30b5\u30a4\u30ba\u306e\u5168\u7bc4\u56f2\u306f\u3001\u6750\u6599\u30b7\u30b9\u30c6\u30e0\u306e\u7814\u7a76\u30d5\u30ed\u30f3\u30c6\u30a3\u30a2\u3092\u63a2\u6c42\u3059\u308b\u305f\u3081\u306e\u65b0\u3057\u3044\u9053\u3092\u958b\u304d\u307e\u3059\u3002<\/div>\n<div>\u305f\u3068\u3048\u3070\u3001William Gon\u00e7alves \u3089\u3002\u5927\u898f\u6a21\u306a\u539f\u5b50\/\u5206\u5b50\u4e26\u5217\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u30fc LAMMPS (Large-scale Atomic\/Molecular Massively Parallel) \u3092\u4f7f\u7528\u3057\u3066\u3001Wolf BKS (van Beest\u3001Kramer\u3001van Santen) \u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u95a2\u6570\u3092\u4f7f\u7528\u3057\u3066\u3001\u539f\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u8a18\u8ff0\u3057\u307e\u3057\u305f\u3002 Simulator) \u306f\u3001\u30b7\u30ea\u30ab\u30a8\u30a2\u30ed\u30b2\u30eb\u306e\u5f3e\u6027\u3068\u5f37\u5ea6\u306e\u5206\u5b50\u52d5\u529b\u5b66\u3092\u7814\u7a76\u3057\u307e\u3057\u305f\u3002\u5f7c\u3089\u306f\u901f\u5ea6-Verlet \u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u3068 1.0 fs \u306e\u30bf\u30a4\u30e0 \u30b9\u30c6\u30c3\u30d7\u3092\u4f7f\u7528\u3057\u30013 \u3064\u306e\u65b9\u5411\u3059\u3079\u3066\u3067\u5468\u671f\u7684\u306a\u5883\u754c\u6761\u4ef6\u3092\u4f7f\u7528\u3057\u307e\u3057\u305f\u3002<\/div>\n<div>\u56f3 2 \u306f\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3055\u308c\u305f 7,000,000 \u539f\u5b50\u3092\u8d85\u3048\u308b\u5927\u5bb9\u91cf\u30b5\u30f3\u30d7\u30eb\u306e 3D \u6a21\u5f0f\u56f3\u3067\u3042\u308a\u3001\u539a\u3055 20 nm \u306e\u30b5\u30f3\u30d7\u30eb \u30bb\u30af\u30b7\u30e7\u30f3\u3068\u90e8\u5206\u62e1\u5927\u56f3 (\u9752\u306f\u9178\u7d20\u539f\u5b50\u3001\u8d64\u306f\u30b7\u30ea\u30b3\u30f3\u539f\u5b50)\u3001\u304a\u3088\u3073\u56f3 3 (a ) \u306f 803 nm 3 \u30a8\u30a2\u30ed\u30b2\u30eb\u3067\u3059\u3002\u30b5\u30f3\u30d7\u30eb\u3092\u4e00\u8ef8\u5f15\u5f35\u8a66\u9a13\u306b\u304b\u3051\u3001300 K \u306e\u5fdc\u529b - \u3072\u305a\u307f\u66f2\u7dda\u3092\u5f97\u307e\u3057\u305f\u3002(bd) \u306f\u5178\u578b\u7684\u306a\u5ef6\u6027\u7834\u58ca\u753b\u50cf\u3001(e) \u5f15\u5f35\u5f37\u5ea6\u3068\u30b5\u30f3\u30d7\u30eb\u4f53\u7a4d\u306e\u9593\u306e\u5bfe\u6570\u95a2\u4fc2\u3067\u3059\u3002\u5f7c\u3089\u306f\u3001\u5f3e\u6027\u306a\u3069\u306e\u6a5f\u68b0\u7684\u7279\u6027\u306e\u9069\u5207\u306a\u8a55\u4fa1\u3092\u78ba\u5b9f\u306b\u3059\u308b\u305f\u3081\u306b\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3055\u308c\u305f\u30b5\u30f3\u30d7\u30eb\u306e\u30b5\u30a4\u30ba\u306f\u7d30\u5b54\u30b5\u30a4\u30ba\u306e\u5c11\u306a\u304f\u3068\u3082 8 \u500d\u3067\u3042\u308b\u3068\u5206\u6790\u3057\u307e\u3057\u305f\u304c\u3001\u6b63\u306e\u8868\u9762\u9ad8\u3055\u3092\u6301\u3064\u30b7\u30ea\u30ab \u30a8\u30a2\u30ed\u30b2\u30eb\u306f\u3001\u6e96\u9759\u7684\u6761\u4ef6\u3002<\/div>\n<div>\u56f3 2 \u30b7\u30df\u30e5\u30ec\u30fc\u30c8\u3055\u308c\u305f\u30b7\u30ea\u30ab \u30a8\u30a2\u30ed\u30b2\u30eb \u30b5\u30f3\u30d7\u30eb (700 \u4e07\u500b\u4ee5\u4e0a\u306e\u539f\u5b50)<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_590f1d4b7757464aaadc1dccd11fc177mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u56f33 \u4e00\u8ef8\u5f15\u5f35\u8a66\u9a13\u306e\u5fdc\u529b-\u3072\u305a\u307f\u66f2\u7dda(a)\u3001\u5f37\u5ea6-\u4f53\u7a4d\u95a2\u4fc2(e)\u3001\u7834\u58ca\u50cf(bd)<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_fc9ff2e25cc74895a243c7f15f4bf886mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u4e00\u822c\u306b\u3001\u81e8\u754c\u7c92\u5f84 dc \u306f\u7d04 20 \uff5e 30 nm \u3067\u3042\u308a\u3001\u7c92\u5f84 (50 \uff5e 100 nm) \u306e\u3088\u308a\u5927\u304d\u306a\u5909\u5f62\u306f\u4e3b\u306b\u8ee2\u4f4d\u306b\u3088\u3063\u3066\u6c7a\u5b9a\u3055\u308c\u307e\u3059\u3002\u7c92\u5b50\u30b5\u30a4\u30ba\u304c30 nm\u672a\u6e80\u306e\u5834\u5408\u3001\u4e3b\u306bGB\u5909\u5f62\u30d7\u30ed\u30bb\u30b9\u304c\u652f\u914d\u7684\u3067\u3042\u308a\u3001\u7c92\u5b50\u30b5\u30a4\u30ba\u306f\u6e1b\u5c11\u3057\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u5f37\u5ea6\u3068\u6d41\u52d5\u5fdc\u529b\u304c\u6e1b\u5c11\u3057\u307e\u3059\u3002\u3064\u307e\u308a\u3001\u300c\u30a2\u30f3\u30c1 \u30db\u30fc\u30eb \u30da\u30c3\u30c1\u52b9\u679c\u300d\u3067\u3059\u3002\u305f\u3060\u3057\u3001fcc \u304a\u3088\u3073 bcc \u91d1\u5c5e\u3067 GB \u3092\u30e2\u30c7\u30eb\u5316\u3059\u308b\u305f\u3081\u306b\u4f7f\u7528\u3055\u308c\u308b\u30de\u30eb\u30c1\u30dc\u30c7\u30a3 \u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u30da\u30a2 \u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u5927\u898f\u6a21\u306b\u6bd4\u8f03\u3059\u308b\u3068\u3001\u3053\u308c\u3089\u306e\u7570\u306a\u308b\u529b\u306e\u8a18\u8ff0\u306b\u3088\u3063\u3066\u4e88\u6e2c\u3055\u308c\u308b\u52d5\u4f5c\u306b\u8cea\u7684\u306a\u9055\u3044\u306f\u307b\u3068\u3093\u3069\u306a\u3044\u3053\u3068\u304c\u660e\u3089\u304b\u306b\u306a\u308a\u3001\u30de\u30eb\u30c1\u30dc\u30c7\u30a3\u52b9\u679c\u304c GB \u52d5\u4f5c\u3092\u652f\u914d\u3057\u306a\u3044\u53ef\u80fd\u6027\u304c\u3042\u308b\u3053\u3068\u304c\u793a\u5506\u3055\u308c\u307e\u3059\u3002<\/div>\n<div>Bejaud\u3001J. Durinck \u4ed6\u3002\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u4f7f\u7528\u3057\u3066\u3001\u5909\u5f62\u3057\u305f\u53cc\u6676\u3068\u30ca\u30ce\u69cb\u9020\u306eCu \/ Ag\u754c\u9762\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u7814\u7a76\u3057\u3001\u754c\u9762\u69cb\u9020\u304c\u53cc\u6676\u306e\u6838\u5f62\u6210\u3001\u81a8\u5f35\u3001\u304a\u3088\u3073\u80a5\u539a\u306b\u53ca\u307c\u3059\u5f71\u97ff\u3092\u5206\u6790\u3057\u3001\u30df\u30b9\u30de\u30c3\u30c1\u754c\u9762\u3092\u8aac\u660e\u3057\u307e\u3057\u305f\u3002\u8ee2\u4f4d\u30b0\u30ea\u30c3\u30c9\u306e\u5f79\u5272\u3002\u56f34\u306f\u3001Shockley\u90e8\u5206\u8ee2\u4f4d\u30b0\u30ea\u30c3\u30c9\uff08\u9ed2\u3044\u7dda\u3067\u5f37\u8abf\u8868\u793a\uff09\u3001\u4e09\u89d2\u5f62\u306e\u30d1\u30bf\u30fc\u30f3\uff08\u767d\u3044\u90e8\u5206\uff09\u3001\u304a\u3088\u3073\u754c\u9762\u3067\u306e\u7a4d\u5c64\u6b20\u9665\u5206\u5e03\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u4e2d\u3067\u3001\u539f\u5b50\u306f\u4e2d\u5fc3\u5bfe\u79f0\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u306b\u5f93\u3063\u3066\u8272\u4ed8\u3051\u3055\u308c\u3001\u9752\u3044\u539f\u5b50\u306f\u5b8c\u5168\u306a FCC \u74b0\u5883\u306b\u3042\u308a\u3001\u8d64\u3044\u539f\u5b50\u306f\u7a4d\u5c64\u6b20\u9665\u307e\u305f\u306f\u53cc\u6676\u6b20\u9665\u306b\u3042\u308a\u307e\u3059\u3002<\/div>\n<div>\u56f3 4 (a) \u754c\u9762\u306b\u6cbf\u3063\u305f Cu \u304a\u3088\u3073 Ag \u539f\u5b50\u306e\u4e0a\u9762\u56f3: (ai) COC \u754c\u9762\u3001(a.ii) TO \u754c\u9762\u3001(b) X = &lt;011&gt; \u65b9\u5411\u306b\u6cbf\u3063\u305f\u5074\u9762\u56f3: (bi) COC \u4e2d\u754c\u9762\u3068\u305d\u306e\u5834\u5408\u3001\u30b3\u30d2\u30fc\u30ec\u30f3\u30c8\u9818\u57df\u3068\u56fa\u6709\u7a4d\u5c64\u6b20\u9665 (ISF) \u9818\u57df\u3001(b.ii) TO \u754c\u9762\u3001\u304a\u3088\u3073\u4e8c\u91cd\u6b20\u9665\u9818\u57df\u304c Cu \u5c64\u3068 Ag \u5c64\u306b\u9023\u7d9a\u3057\u3066\u5b58\u5728\u3057\u307e\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_7a2a95fc3906427da3e13ec80a070edcmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u56f3 5 \u306f\u3001\u5fdc\u529b - \u3072\u305a\u307f\u66f2\u7dda\u3068\u53cc\u6676\u306e\u539f\u5b50\u6bd4\u3092\u3072\u305a\u307f\u306e\u95a2\u6570\u3068\u3057\u3066\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u5206\u6790\u3092\u901a\u3058\u3066\u3001\u5f7c\u3089\u306f\u3001\u754c\u9762\u304c\u30ed\u30de\u30fc\u8ee2\u4f4d\u3092\u4ecb\u3057\u3066\u53cc\u6676\u8ee2\u4f4d\u306e\u6838\u5f62\u6210\u3092\u76f4\u63a5\u7684\u307e\u305f\u306f\u9593\u63a5\u7684\u306b\u8a98\u767a\u3067\u304d\u308b\u3053\u3068\u3001\u304a\u3088\u3073\u7570\u7a2e\u754c\u9762\u69cb\u9020\u304c\u6a5f\u68b0\u7684\u53cc\u6676\u30d7\u30ed\u30bb\u30b9\u306e\u3055\u307e\u3056\u307e\u306a\u30b9\u30c6\u30c3\u30d7\u306b\u3069\u306e\u3088\u3046\u306b\u5f71\u97ff\u3057\u3001\u305d\u308c\u306b\u3088\u3063\u3066\u30ca\u30ce\u69cb\u9020 Cu \/ Ag \u3067\u306e\u30bf\u30f3\u30bf\u30eb\u306e\u5f62\u6210\u306b\u5f71\u97ff\u3092\u4e0e\u3048\u308b\u304b\u3092\u767a\u898b\u3057\u307e\u3057\u305f\u3002\u6c34\u6676\u306e\u5927\u304d\u3055\u3002\u3053\u306e\u539f\u5b50\u30b9\u30b1\u30fc\u30eb\u306e\u65b9\u6cd5\u306f\u3001\u30ca\u30ce\u30b9\u30b1\u30fc\u30eb\u306e\u8907\u5408\u6750\u6599\u306b\u304a\u3051\u308b\u6a5f\u68b0\u7684\u53cc\u6676\u5316\u30d7\u30ed\u30bb\u30b9\u306e\u6709\u7528\u306a\u7406\u8ad6\u7684\u57fa\u790e\u3092\u63d0\u4f9b\u3057\u307e\u3059\u3002<\/div>\n<div>\u56f3 5 (a) \u5fdc\u529b - \u3072\u305a\u307f\u66f2\u7dda\u3001(b) \u3072\u305a\u307f\u306e\u95a2\u6570\u3068\u3057\u3066\u306e\u53cc\u6676\u306e\u539f\u5b50\u6bd4<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_5ed20ce25c90436d910cb7f5ae3a65b8mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u6a5f\u68b0\u7684\u7279\u6027\u3092\u8abf\u6574\u3059\u308b\u305f\u3081\u306b\u591a\u5c64\u6750\u6599\u3092\u8a2d\u8a08\u3059\u308b\u3053\u3068\u306f\u3001\u5909\u5f62\u30e1\u30ab\u30cb\u30ba\u30e0\u3092\u5236\u5fa1\u3057\u306a\u304c\u3089\u30db\u30c3\u30c8\u306a\u30c8\u30d4\u30c3\u30af\u3067\u3059\u3002\u53cc\u6676\u5316\u306b\u3088\u308a\u3001\u30ca\u30ce\u30ec\u30a4\u30e4\u30fc\u3068\u30ca\u30ce\u7d50\u6676\u6750\u6599\u306e\u6a5f\u68b0\u7684\u7279\u6027\u3092\u7d44\u307f\u8fbc\u3080\u3053\u3068\u304c\u3067\u304d\u308b\u305f\u3081\u3067\u3059\u3002\u3053\u306e\u70b9\u3067\u3001\u3053\u306e\u7814\u7a76\u306f\u3001\u4e8c\u91cd\u754c\u9762\u76f8\u4e92\u4f5c\u7528\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u3092\u7406\u89e3\u3059\u308b\u305f\u3081\u306e\u9375\u3092\u63d0\u4f9b\u3057\u3001\u7570\u76f8\u754c\u9762\u304c\u53cc\u6676\u3092\u4fc3\u9032\u3059\u308b\u3068\u3044\u3046\u898b\u89e3\u3092\u652f\u6301\u3057\u307e\u3059\u3002<\/div>\n<div>For ultra-fine-scale layered composites containing low-symmetry hcp structural metals, a large number of heterointerfaces can effectively absorb defects such as vacancies and interstitial atoms caused by nuclear irradiation, and hcp metals themselves have low density, specific strength and In recent years, hexagonal multilayer materials composed of Ti, Zr, Mg and other metals have begun to attract people&#8217;s attention due to their high specific rigidity and good electrical and thermal conductivity. However, compared with fcc and bcc metals with high crystal structure symmetry, hcp metal has poor room temperature plastic deformation ability, which restricts the use of related composite materials.<\/div>\n<div>\u539f\u5b50\u30b9\u30b1\u30fc\u30eb\u306e\u7a7a\u9593\u7684\u304a\u3088\u3073\u6642\u9593\u7684\u5206\u89e3\u80fd\u306b\u52a0\u3048\u3066\u3001\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u3001\u754c\u9762\u69cb\u9020\u3001\u99c6\u52d5\u529b\u3001\u539f\u5b50\u30e1\u30ab\u30cb\u30ba\u30e0\u306a\u3069\u3001\u5b8c\u5168\u306b\u7279\u5fb4\u4ed8\u3051\u3089\u308c\u305f\u7406\u60f3\u5316\u3055\u308c\u305f\u30ca\u30ce\u7d50\u6676\u30e2\u30c7\u30eb\u306e\u6319\u52d5\u3092\u8aac\u660e\u3067\u304d\u307e\u3059\u3002\u4e00\u65b9\u3001\u975e\u5e38\u306b\u9ad8\u3044\u7c92\u754c\u3068\u4f4d\u7f6e\u306b\u3042\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002\u4e0d\u9069\u5207\u306a\u5bc6\u5ea6\u3067\u5927\u304d\u306a\u5851\u6027\u5909\u5f62\u6319\u52d5\u304c\u89b3\u5bdf\u3055\u308c\u307e\u3057\u305f\u3002\u4f8b\u3048\u3070\u3001\u8ee2\u4f4d\u6838\u751f\u6210\u30e1\u30ab\u30cb\u30ba\u30e0\u3001\u7c92\u754c\u30af\u30a8\u30f3\u30c1\u30f3\u30b0\u3001\u30ca\u30ce\u7d50\u6676Al\u306e\u6a5f\u68b0\u7684\u53cc\u6676\u5316\u3001\u8ee2\u4f4d\u304b\u3089\u7c92\u754c\u30d9\u30fc\u30b9\u306e\u5909\u5f62\u30e1\u30ab\u30cb\u30ba\u30e0\u3078\u306e\u7d50\u6676\u7c92\u5f84\u306e\u7e2e\u5c0f\u3001\u305b\u3093\u65ad\u5e2f\u3068\u305d\u306e\u7834\u9762\u95a2\u4fc2\u306e\u89b3\u5bdf\u3002<\/div>\n<div>\u3055\u3089\u306b\u3001\u5b9f\u969b\u306e\u30a2\u30d7\u30ea\u30b1\u30fc\u30b7\u30e7\u30f3\u3068\u7814\u7a76\u30d7\u30ed\u30bb\u30b9\u3001\u3055\u307e\u3056\u307e\u306a\u554f\u984c\u306e\u8aac\u660e\u3068\u9078\u629e\u306e\u7406\u8ad6\u30e2\u30c7\u30eb\u3001\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306f\u591a\u304f\u306e\u7406\u8ad6\u7684\u679d\u3092\u958b\u767a\u3057\u307e\u3057\u305f\u3002\u5883\u754c\u306e\u529b \u5207\u65ad\u306e\u8aac\u660e\u306f\u3001\u591a\u7d50\u6676\u6750\u6599\u306e\u7c92\u754c\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306e\u6982\u5ff5\u3092\u8981\u7d04\u3057\u3066\u3044\u307e\u3059\u3002Zheng Ma et al. FeCO3 \u306e\u6c88\u6bbf\u53cd\u5fdc\u901f\u5ea6\u8ad6\u3001\u304a\u3088\u3073\u8868\u9762\/\u754c\u9762\u53cd\u5fdc\u901f\u5ea6\u8ad6\u3092\u7814\u7a76\u3057\u307e\u3057\u305f\u3002<\/div>\n<\/div>\n<\/div>\n<p><!-- .vgblk-rw-wrapper --><\/p>","protected":false},"excerpt":{"rendered":"<p>In order for the microscopic simulation system to reflect the macroscopic experimental phenomena, it is necessary to periodically replicate the simulated object system through periodic boundary conditions to avoid edge effects that do not exist in practice. In principle, the theoretical study of any molecular system requires the solution of the time-dependent Schr\u00f6dinger equation. However, in practice, more attention is paid to the trajectory of the nucleus. Such a trajectory can be obtained by solving the classical mechanical equation of motion using the Born-Oppenheimer approximation. Alder and Wainwright have said that computer simulation experiments will become an important bridge connecting macroscopic experimental phenomena and microscopic nature. After 10 years of&#8230;<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[79],"tags":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1729"}],"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=1729"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1729\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/media?parent=1729"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/categories?post=1729"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/tags?post=1729"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}