{"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\/ko\/tips-the-basic-principles-and-applications-of-molecular-dynamics\/","title":{"rendered":"\ud301 : \ubd84\uc790 \uc5ed\ud559\uc758 \uae30\ubcf8 \uc6d0\ub9ac \ubc0f \uc751\uc6a9"},"content":{"rendered":"
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\ud604\ubbf8\uacbd \uc2dc\ubbac\ub808\uc774\uc158 \uc2dc\uc2a4\ud15c\uc774 \uac70\uc2dc\uc801 \uc2e4\ud5d8 \ud604\uc0c1\uc744 \ubc18\uc601\ud558\uae30 \uc704\ud574, \uc2e4\uc81c \uc874\uc7ac\ud558\uc9c0 \uc54a\ub294 \uc5d0\uc9c0 \ud6a8\uacfc\ub97c \ud53c\ud558\uae30 \uc704\ud574 \uc8fc\uae30\uc801 \uacbd\uacc4 \uc870\uac74\uc744 \ud1b5\ud574 \uc2dc\ubbac\ub808\uc774\uc158 \ub41c \uac1d\uccb4 \uc2dc\uc2a4\ud15c\uc744 \uc8fc\uae30\uc801\uc73c\ub85c \ubcf5\uc81c \ud560 \ud544\uc694\uac00\uc788\ub2e4. \uc6d0\uce59\uc801\uc73c\ub85c \ubaa8\ub4e0 \ubd84\uc790 \uc2dc\uc2a4\ud15c\uc5d0 \ub300\ud55c \uc774\ub860\uc801 \uc5f0\uad6c\uc5d0\ub294 \uc2dc\uac04\uc5d0 \ub530\ub978 \uc288\ub8b0\ub529\uac70 \ubc29\uc815\uc2dd\uc758 \ud574\uac00 \ud544\uc694\ud569\ub2c8\ub2e4. \uadf8\ub7ec\ub098 \uc2e4\uc81c\ub85c\ub294 \ud575\uc758 \uada4\ub3c4\uc5d0 \ub354 \ub9ce\uc740\uc8fc\uc758\ub97c \uae30\uc6b8\uc785\ub2c8\ub2e4. \uc774\ub7ec\ud55c \uada4\uc801\uc740 Born-Oppenheimer \uadfc\uc0ac\ubc95\uc744 \uc0ac\uc6a9\ud558\uc5ec \uace0\uc804\uc801\uc778 \uae30\uacc4\uc801 \uc6b4\ub3d9 \ubc29\uc815\uc2dd\uc744 \ud480\uba74 \uc5bb\uc744 \uc218 \uc788\uc2b5\ub2c8\ub2e4. \uc568\ub354\uc640 \uc6e8\uc778 \ub77c\uc774\ud2b8\ub294 \ucef4\ud4e8\ud130 \uc2dc\ubbac\ub808\uc774\uc158 \uc2e4\ud5d8\uc774 \uac70\uc2dc\uc801 \uc2e4\ud5d8 \ud604\uc0c1\uacfc \ubbf8\uc138\ud55c \uc131\uc9c8\uc744 \uc5f0\uacb0\ud558\ub294 \uc911\uc694\ud55c \ub2e4\ub9ac\uac00 \ub420 \uac83\uc774\ub77c\uace0 \ub9d0\ud588\ub2e4. \ucd5c\ucd08\uc758 \ubd84\uc790 \uc5ed\ud559 \uc2dc\ubbac\ub808\uc774\uc158 \uc2e4\ud5d8 10 \ub144 \ud6c4, \ud504\ub791\uc2a4 \ubb3c\ub9ac\ud559\uc790\uc778 Verlet\uc740 \ub274\ud134\uc758 \uc6b4\ub3d9 \ubc29\uc815\uc2dd\uc5d0 \ub300\ud55c \ud1b5\ud569 \uc54c\uace0\ub9ac\uc998\uc744 \uc81c\uc548\ud588\uc2b5\ub2c8\ub2e4. \ub3d9\uc2dc\uc5d0, \uc778\uc811\ud55c \uc6d0\uc790 \uc30d\uc744 \uc0dd\uc131\ud558\uace0 \uae30\ub85d\ud558\uae30\uc704\ud55c \ub2e4\ub978 \uc54c\uace0\ub9ac\uc998 \uc138\ud2b8\uac00 \uc81c\uc548\ub418\uc5b4 \uc6d0\uc790 \uac04\uc758 \uc0c1\ud638 \uc791\uc6a9\uc758 \uacc4\uc0b0\uc744 \ud06c\uac8c \ub2e8\uc21c\ud654\ud569\ub2c8\ub2e4. \uc774 \ub450 \uc54c\uace0\ub9ac\uc998\uc740 \uc5ec\uc804\ud788 \uc77c\ubd80 \ubcc0\ud615\uc5d0\uc11c \uc2e4\uc81c\ub85c \ub110\ub9ac \uc0ac\uc6a9\ub429\ub2c8\ub2e4 [1, 2].<\/div>\n
\uaca9\uc790 \uc815\uc801, \uaca9\uc790 \uc5ed\ud559, \ubaac\ud14c \uce74\ub97c\ub85c \ubc0f \ubd84\uc790 \uc5ed\ud559\uc744 \ud3ec\ud568\ud55c \ub2e4\uc591\ud55c \uc6d0\uc790 \uc218\uc900 \uc2dc\ubbac\ub808\uc774\uc158 \ubc29\ubc95\uc774 \uc9c0\ub09c \uc218\uc2ed \ub144 \ub3d9\uc548 \uac1c\ubc1c\ub418\uc5c8\uc2b5\ub2c8\ub2e4. \uadf8 \uc911\uc5d0\uc11c\ub3c4 \ubd84\uc790 \uc5ed\ud559\uc740 \uc18c\uc131 \ubcc0\ud615 \uc5f0\uad6c\uc5d0 \ud2b9\ud788 \uc801\ud569\ud569\ub2c8\ub2e4. \uadf8\uac83\uc740 \uc815\uc758 \ub41c \uc6d0 \uc790\uac04 \uc0c1\ud638 \uc791\uc6a9 \uc804\uc704 \ud568\uc218\uc758 \uc6d0\uc790 \uc0c1\ud638 \uc791\uc6a9 \uc2dc\uc2a4\ud15c\uc5d0 \ub300\ud55c \ub274\ud134 \ubc29\uc815\uc2dd\uc758 \ud574\ub97c \ud1b5\ud574 \ubcc0\ud615 \uacfc\uc815\uc758 \uc2e4\uc2dc\uac04 \uac70\ub3d9\uc744 \uc5f0\uad6c\ud558\uace0 \uaca9\uc790\uc758 \ube44 \ub2e8\uc21c\ud654\ub97c \ud3ec\ud568\ud55c\ub2e4. \uc870\ud654, \ub0b4\ubd80 \uc751\ub825\uc758 \uace0\ub974\uc9c0 \uc54a\uc740 \ub192\uc774 \ubc0f \uc2dc\uc2a4\ud15c\uc758 \uacfc\ub3c4 \uc751\ub2f5.<\/div>\n
\ubd84\uc790 \uc5ed\ud559\uc740 \uc8fc\ub85c \ub274\ud134 \uc5ed\ud559\uc5d0 \uc758\uc874\ud558\uc5ec \ubd84\uc790 \uc2dc\uc2a4\ud15c\uc758 \uc6c0\uc9c1\uc784\uc744 \uc2dc\ubbac\ub808\uc774\uc158\ud558\uc5ec \ubd84\uc790 \uc2dc\uc2a4\ud15c\uc758 \uc5ec\ub7ec \uc0c1\ud0dc\ub85c \uad6c\uc131\ub41c \uc2dc\uc2a4\ud15c\uc5d0\uc11c \uc0d8\ud50c\uc744 \ucd94\ucd9c\ud568\uc73c\ub85c\uc368 \uc2dc\uc2a4\ud15c\uc758 \uad6c\uc131 \uc801\ubd84\uc744 \uacc4\uc0b0\ud558\uace0 \uad6c\uc131 \uacb0\uacfc\ub97c \uae30\ubc18\uc73c\ub85c \uc2dc\uc2a4\ud15c\uc744 \ucd94\uac00\ub85c \uacc4\uc0b0\ud569\ub2c8\ub2e4. \uc644\uc804\ud55c. \uc5f4\uc5ed\ud559\uc801 \uc218\ub7c9 \ubc0f \uae30\ud0c0 \uac70\uc2dc\uc801 \ud2b9\uc131. \ud575\uacfc \uc804\uc790\ub85c \uad6c\uc131\ub41c \uba40\ud2f0 \ubc14\ub514 \uc2dc\uc2a4\ud15c\uc758 \uc6b4\ub3d9 \ubc29\uc815\uc2dd\uc744 \ud574\uacb0\ud569\ub2c8\ub2e4. \ub9ce\uc740 \uc6d0\uc790 \uad6c\uc131\uc758 \uc2dc\uc2a4\ud15c \uc5ed\ud559 \ubb38\uc81c\ub97c \ud574\uacb0\ud560 \uc218\uc788\ub294 \uacc4\uc0b0 \ubc29\ubc95\uc785\ub2c8\ub2e4. \ub610\ud55c \ubb3c\uc9c8\uc758 \uac70\uc2dc\uc801 \uc9c4\ud654 \ud2b9\uc131\uc744 \uc9c1\uc811 \uc2dc\ubbac\ub808\uc774\uc158 \ud560 \uc218\uc788\uc744\ubfd0\ub9cc \uc544\ub2c8\ub77c \ud14c\uc2a4\ud2b8 \uacb0\uacfc\uc5d0 \ub3d9\uc758\ud569\ub2c8\ub2e4. \uc720\uc0ac\ud55c \uacc4\uc0b0\uc740 \ubbf8\uc138 \uad6c\uc870, \uc785\uc790 \uc6b4\ub3d9 \ubc0f \uac70\uc2dc\uc801 \ud2b9\uc131\uacfc\uc758 \uad00\uacc4\uc5d0 \ub300\ud55c \uba85\ud655\ud55c \uc774\ubbf8\uc9c0\ub97c \uc81c\uacf5\ud558\uc5ec \uc0c8\ub85c\uc6b4 \uc774\ub860 \ubc0f \uac1c\ub150 \uac1c\ubc1c\uc744\uc704\ud55c \uac15\ub825\ud55c \uae30\uc220 \uc9c0\uc6d0\uc744 \uc81c\uacf5 \ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/div>\n
\ubd84\uc790 \uc5ed\ud559\uc758 \ubaa9\uc801\uc740 \uc785\uc790 \uc2dc\uc2a4\ud15c\uc785\ub2c8\ub2e4. \uc2dc\uc2a4\ud15c\uc5d0\uc11c \uc6d0\uc790 \uc0ac\uc774\uc758 \uc0c1\ud638 \uc791\uc6a9\uc740 \uc7a0\uc7ac\uc801 \uae30\ub2a5\uc5d0 \uc758\ud574 \uc124\uba85\ub429\ub2c8\ub2e4. \ub530\ub77c\uc11c \uc7a0\uc7ac\uc801 \uae30\ub2a5 \uc720\ud615\uacfc \ud574\ub2f9 \ub9e4\uac1c \ubcc0\uc218\uc758 \uc62c\ubc14\ub978 \uc120\ud0dd\uc740 \uc2dc\ubbac\ub808\uc774\uc158 \uacb0\uacfc\uc5d0\uc11c \uc911\uc694\ud55c \uc5ed\ud560\uc744\ud569\ub2c8\ub2e4. \ub300\ubd80\ubd84\uc758 \uacbd\uc6b0, \uc7a0\uc7ac\uc801 \uc5d0\ub108\uc9c0 \ud568\uc218\ub294 \ub2e8\uc21c\ud55c \uace0\uc870\ud30c \ud56d\uacfc \uc0bc\uac01 \ud568\uc218 \ub9cc \uc0ac\uc6a9\ub418\ub294 \uc815\ub3c4\ub85c \ubd84\uc790\uc758 \uae30\ud558\ud559\uc801 \ubcc0\ud615 \uc124\uba85\uc744 \ub2e8\uc21c\ud654\ud569\ub2c8\ub2e4. \uacb0\ud569 \uc6d0\uc790\ub4e4 \uc0ac\uc774\uc758 \uc0c1\ud638 \uc791\uc6a9 \ub300\uc2e0\uc5d0, \ucfe8\ub871 \uc0c1\ud638 \uc791\uc6a9 \ubc0f Lennard-Jones \uc804\uc704 \ub9cc\uc774 \uc0ac\uc6a9\ub41c\ub2e4. \uc124\uba85\uc744 \uacb0\ud569\ud588\uc2b5\ub2c8\ub2e4. \uadf8 \uc911\uc5d0\uc11c\ub3c4 \uc6d0\uc790 \uac04\uc758 \uc0c1\ud638 \uc791\uc6a9\ub825\uc5d0 \ub300\ud55c \uc124\uba85\uc740 \uc77c\ubc18\uc801\uc73c\ub85c \uacbd\ud5d8\uc801\uc774\uac70\ub098 \ubc18 \uc784\uacc4 \uc801\uc774\uba70 \uacc4\uc0b0 \ud6a8\uc728\uc744 \ud5a5\uc0c1\uc2dc\ud0ac \uc218\ub294 \uc788\uc9c0\ub9cc \uc804\uc790 \uacb0\ud569\uc758 \uba40\ud2f0 \ubc14\ub514 \ud2b9\uc131, \ud2b9\ud788 \uad6c\uc870 \ubc0f \ud654\ud559\uacfc \uad00\ub828\ub41c \ubcf5\uc7a1\uc131\uc744 \uc644\uc804\ud788 \ubc1d\ud790 \uc218\ub294 \uc5c6\uc2b5\ub2c8\ub2e4. \uacb0\ud568 \ubd80\uadfc. \uc77c\uad00\ub41c \ubcc0\uc774 \uae30\ub2a5. Daw\uc640 Baskws\uc758 EAM (Embedded-Atom Model) \ud3ec\ud150\uc15c \uae30\ub2a5\uc740 \uc804\uc790 \uacb0\ud569\uc758 \uba40\ud2f0 \ubc14\ub514 \ud2b9\uc131\uc744 \uc5b4\ub290 \uc815\ub3c4 \uacb0\ud569\ud569\ub2c8\ub2e4.<\/div>\n
\ud3ec\ud150\uc15c \ud568\uc218\uc758 \uc2e0\ub8b0\uc131\uc740 \uc8fc\ub85c \ud798\uc7a5 \ud30c\ub77c\ubbf8\ud130\uc758 \uc815\ud655\uc131\uc5d0 \uc758\uc874\ud558\uba70, \ud798\uc7a5 \ud30c\ub77c\ubbf8\ud130\ub294 \uc2e4\ud5d8\uc801 \uad00\ucc30 \ub370\uc774\ud130 \ubc0f \uc591\uc790 \uc5ed\ud559\uc801 \ub370\uc774\ud130\ub97c \ud53c\ud305\ud568\uc73c\ub85c\uc368 \uc5bb\uc744 \uc218\uc788\ub2e4. \ud604\uc7ac, \uc0dd\ubb3c\ud559\uc801 \uac70\ub300 \ubd84\uc790 \uc2dc\uc2a4\ud15c\uc758 \uc2dc\ubbac\ub808\uc774\uc158\uc5d0\uc11c \uac00\uc7a5 \ub110\ub9ac \uc0ac\uc6a9\ub418\ub294 \ubd84\uc790\ub825 \uc7a5\uc740 CHARMM force field\uc640 AMBER force field\ub85c \uc0dd\ubb3c\ud559\uc801 \uac70\ub300 \ubd84\uc790\uc758 \ucd08\uae30 \uc5f0\uad6c\ub97c\uc704\ud55c \ubd84\uc790\ub825 \uc7a5\uc785\ub2c8\ub2e4. \uae30\uc874\uc758 \ud798\uc7a5 \ud30c\ub77c\ubbf8\ud130\ub294 \uacc4\uc18d\ud574\uc11c \uc9c0\uc18d\uc801\uc73c\ub85c \ucd5c\uc801\ud654\ub418\uace0 \uc788\uc73c\uba70 \ucee4\ubc84\ub418\ub294 \ubd84\uc790\uc758 \uc720\ud615\ub3c4 \ud655\ub300\ub418\uace0 \uc788\uc2b5\ub2c8\ub2e4. \uad75\uc740 \uc785\uc790 \ubaa8\ub378\uc740 \uc5ec\ub7ec \uc6d0\uc790 \ub610\ub294 \uc6d0\uc790 \uadf8\ub8f9 \ub610\ub294 \uc2ec\uc9c0\uc5b4 \ubaa8\ub4e0 \uc6d0\uc790 \ubaa8\ub378\uc758 \ubd84\uc790\uc5d0 \ud574\ub2f9\ud558\ub294\uc774 \ubaa8\ub378\uc5d0 \uad75\uc740 \uc785\uc790\uac00 \uc815\uc758\ub418\uc5b4 \uc788\uae30 \ub54c\ubb38\uc5d0 \uacc4\uc0b0 \uc0dd\ubb3c \ubb3c\ub9ac\ud559 \uc5f0\uad6c\uc5d0\uc11c \uc810\uc810 \ub354 \ub9ce\uc740 \uc8fc\ubaa9\uc744 \ubc1b\uace0 \uc788\uc2b5\ub2c8\ub2e4. \uc2dc\uc2a4\ud15c\uc758 \ud30c\ud2f0\ud074 \uc218\uac00 \uc904\uc5b4\ub4e4\uc5b4 \uc2dc\ubbac\ub808\uc774\uc158\uc758 \uc2dc\uac04\uacfc \uacf5\uac04 \uaddc\ubaa8\uac00 \ud06c\uac8c \ud5a5\uc0c1 \ub420 \uc218 \uc788\uc9c0\ub9cc \uc6d0\uc790 \uc801 \uc138\ubd80 \uc0ac\ud56d\ub3c4 \uc190\uc2e4\ub429\ub2c8\ub2e4. \uc774 \ubaa8\ub378\uc744 \uae30\ubc18\uc73c\ub85c \ud55c \ubd84\uc790 \uc5ed\ud559 \uc2dc\ubbac\ub808\uc774\uc158\uc740 \ud070 \uc5b4\uc148\ube14\ub9ac\uc5d0 \uc758\uc874\ud558\ub294 \ub290\ub9b0 \uc0dd\ubb3c\ud559\uc801 \ud604\uc0c1 \ub610\ub294 \uc0dd\ubb3c\ud559\uc801 \ud604\uc0c1\uc744 \uc5f0\uad6c\ud558\ub294 \ub370 \uc801\ud569\ud569\ub2c8\ub2e4.<\/div>\n
\uae30\ubcf8 \ud798\uc7a5\uc744 \uc124\uacc4\ud558\ub294 \uae30\ubcf8 \uc6d0\ub9ac\ub294 \uc2dc\ubbac\ub808\uc774\uc158 \uc2a4\ucf00\uc77c\uc744 \ucd5c\ub300\ud654\ud558\uae30 \uc704\ud574 \uc2dc\uac04 \ub2e8\uacc4\uc5d0\uc11c \uacc4\uc0b0 \uc5d0\ub108\uc9c0 \uc624\ubc84 \ud5e4\ub4dc\ub97c \ucd5c\uc18c\ud654\ud558\ub294 \uac83\uc785\ub2c8\ub2e4. \uc774\uac83\uc740 \uc18c\uc704 \uac70\uce5c \uc785\uc790 \ubaa8\ub378\uc5d0\uc11c\ub3c4 \uc804\uccb4 \uc6d0\uc790\ub825 \uc7a5\uc5d0 \ud2b9\ud788 \uc911\uc694\ud569\ub2c8\ub2e4. \ud2b9\ud788,\uc774 \uc6d0\ub9ac\ub294 \ub9c8\uc774\ud06c\ub85c \ucd08 \ub610\ub294 \ubc00\ub9ac \ucd08 \uc2dc\uac04 \uc2a4\ucf00\uc77c\uc744 \uc2dc\ubbac\ub808\uc774\uc158\ud558\ub824\ub294 \uacbd\uc6b0 \ub9e4\uc6b0 \uc911\uc694\ud569\ub2c8\ub2e4.<\/div>\n
\uadf8\ub9bc 1\uc740 \uadf8\ub9bc\uc5d0\uc11c \uc67c\ucabd\uc5d0\uc11c \uc624\ub978\ucabd\uc73c\ub85c \ubd84\uc790 \uc5ed\ud559\uc758 \uc2dc\uac04\uacfc \uacf5\uac04 \ucc28\uc6d0\uc758 \uc5ed \uad00\uacc4\ub97c \ubcf4\uc5ec\uc90d\ub2c8\ub2e4. (1) \uc138\ud3ec\uc758 \uae30\ubcf8 \uad6c\uc131 \uc694\uc18c \uc778 \ubb3c; (2) \uc18c\uc758 \ud2b8\ub9bd\uc2e0 \uc5b5\uc81c\uc81c, \ud6a8\uc18c. "\ud638\ud761 \ub3d9\uc791\uc740 \ubc00\ub9ac \ucd08 \ub2e8\uc704\ub85c \uc870\uc0ac \ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4."(3) \uc720\uc804\uc790 \uc815\ubcf4\ub97c \ud574\ub3c5\ud558\uace0 \ub2e8\ubc31\uc9c8\uc744 \uc0dd\uc0b0\ud560 \uc218\uc788\ub294 \ubcf5\uc7a1\ud55c \uc0dd\ubb3c\ud559\uc801 \uc7a5\uce58 \uc778 \ub9ac\ubcf4\uc19c; (4) \uc790\uc8fc\uc0c9 \ubc15\ud14c\ub9ac\uc544 \uad11\ud569\uc131 \ub9c9 \ub2e8\ud3b8, 2,500 \ub9cc\uac1c\uc758 \uc6d0\uc790\ub85c,\uc774 \uadf8\ub9bc\uc740 \uc778\uc9c0\uc9c8 \uc774\uc911\uce35\uacfc \uad11\ud654\ud559 \ubc18\uc751 \uc13c\ud130\uc5d0 \ub0b4\uc7a5 \ub41c \uad11 \uc218\ud655 \ubcf5\ud569\uccb4\ub97c \ubcf4\uc5ec\uc90d\ub2c8\ub2e4.<\/div>\n
\uadf8\ub9bc 1 \uace0\uc804\uc801\uc778 \ubd84\uc790 \uc5ed\ud559\uc758 \uc2dc\uac04\uacfc \uacf5\uac04 \uc0ac\uc774\uc758 \uc2a4\ucf00\uc77c \uad00\uacc4<\/div>\n

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\ucef4\ud4e8\ud130 \ud504\ub85c\uc138\uc11c\uc758 \uae09\uc18d\ud55c \uc131\uc7a5\uacfc \ub300\uaddc\ubaa8 \ubcd1\ub82c \ucef4\ud4e8\ud305 \uc544\ud0a4\ud14d\ucc98\uc758 \uac1c\ubc1c, \ub300\uaddc\ubaa8 \ubcd1\ub82c \ub610\ub294 \ub3c5\uc810 \uc544\ud0a4\ud14d\ucc98 \uae30\uc220\uacfc \ud655\uc7a5 \uac00\ub2a5\ud55c \ubd84\uc790 \uc5ed\ud559 \ud504\ub85c\uadf8\ub7a8\uc758 \uc870\ud569\uc73c\ub85c \ucef4\ud4e8\ud130 \uc2dc\ubbac\ub808\uc774\uc158\uc740 \ud0c8\uad6c\uc5d0\uc11c \uc785\uc790 \uacbd\uacc4 \uae30\ubc18 \ubcc0\ud615 \uba54\ucee4\ub2c8\uc998\uc5d0 \uc774\ub974\uae30\uae4c\uc9c0 \ub2e4\uc591\ud569\ub2c8\ub2e4. \uc785\uc790 \ud06c\uae30\uc758 \uc804\uccb4 \ubc94\uc704\ub294 \uc7ac\ub8cc \uc2dc\uc2a4\ud15c\uc758 \uc5f0\uad6c \uc601\uc5ed\uc744 \ud0d0\uad6c \ud560 \uc218\uc788\ub294 \uc0c8\ub85c\uc6b4 \uae38\uc744 \uc5f4\uc5b4\uc90d\ub2c8\ub2e4.<\/div>\n
\uc608\ub97c \ub4e4\uc5b4, William Gon\u00e7alves et al. Wolf BKS (van Beest, Kramer \ubc0f van Santen) \uc804\uc704 \ud568\uc218\ub97c \uc0ac\uc6a9\ud558\uc5ec \ub300\uaddc\ubaa8 \uc6d0\uc790 \/ \ubd84\uc790 \ubcd1\ub82c \uc2dc\ubbac\ub808\uc774\ud130 LAMMPS (Large-scale Atomic \/ Molecular Massively Parallel)\ub97c \uc0ac\uc6a9\ud558\uc5ec \uc6d0\uc790 \uac04 \uc0c1\ud638 \uc791\uc6a9\uc744 \uc124\uba85\ud588\uc2b5\ub2c8\ub2e4. \uc2dc\ubbac\ub808\uc774\ud130)\ub294 \uc2e4\ub9ac\uce74 \uc5d0\uc5b4\ub85c\uac94\uc758 \ud0c4\uc131 \ubc0f \uac15\ub3c4\uc758 \ubd84\uc790 \uc5ed\ud559\uc744 \uc5f0\uad6c \ud558\uc600\ub2e4. \uadf8\ub4e4\uc740 \uc18d\ub3c4 -Verlet \uc54c\uace0\ub9ac\uc998\uacfc 1.0 fs \uc2dc\uac04 \ub2e8\uacc4\ub97c \uc0ac\uc6a9\ud588\uace0, \uc138 \ubc29\ud5a5 \ubaa8\ub450\uc5d0\uc11c \uc8fc\uae30\uc801 \uacbd\uacc4 \uc870\uac74\uc744 \uc0ac\uc6a9\ud588\uc2b5\ub2c8\ub2e4.<\/div>\n
\uadf8\ub9bc 2\ub294 7,000,000 \uc6d0\uc790 \uc774\uc0c1\uc758 \uc2dc\ubbac\ub808\uc774\uc158 \ub41c \ub300\ub7c9 \uc0d8\ud50c\uacfc 20 nm \ub450\uaed8\uc758 \uc0d8\ud50c \uc139\uc158\uacfc \ubd80\ubd84 \ud655\ub300\ub3c4 (\ud30c\ub780\uc0c9\uc740 \uc0b0\uc18c \uc6d0\uc790, \ube68\uac04\uc0c9\uc740 \uc2e4\ub9ac\ucf58 \uc6d0\uc790)\uc758 3D \uac1c\ub7b5\ub3c4\uc774\uba70, )\ub294 803 nm 3 \uc5d0\uc5b4\ub85c\uac94\uc774\ub2e4. \uc0d8\ud50c\uc5d0 1 \ucd95 \uc778\uc7a5 \uc2dc\ud5d8\uc744 \uc2e4\uc2dc\ud558\uc5ec 300K\uc758 \uc751\ub825-\ubcc0\ud615 \uace1\uc120\uc744 \uc5bb\uc5c8\uace0, (bd)\ub294 \uc804\ud615\uc801\uc778 \uc5f0\uc131 \ud30c\uad34 \uc774\ubbf8\uc9c0\uc774\uace0, (e) \uc778\uc7a5 \uac15\ub3c4\uc640 \uc0d8\ud50c \ubd80\ud53c \uc0ac\uc774\uc758 \ub85c\uadf8 \uad00\uacc4\uc785\ub2c8\ub2e4. \uadf8\ub4e4\uc740 \ud0c4\uc131\uacfc \uac19\uc740 \uae30\uacc4\uc801 \uc131\uc9c8\uc758 \uc801\uc808\ud55c \ud3c9\uac00\ub97c \ubcf4\uc7a5\ud558\uae30 \uc704\ud574, \ubaa8\uc758 \uc0d8\ud50c\uc758 \ud06c\uae30\ub294 \uae30\uacf5 \ud06c\uae30\uc758 8 \ubc30 \uc774\uc0c1\uc774\uace0, \ud45c\uba74 \ub192\uc774\uac00 \uc591\uc778 \uc2e4\ub9ac\uce74 \uc5d0\uc5b4\ub85c\uac94\uc740 \uc900 \ubcc0\ud615\uc744 \ubcf4\uc7a5\ud558\uae30 \uc704\ud574 \uc0c1\ub300\uc801\uc73c\ub85c \ub0ae\uc740 \ubcc0\ud615\ub960\uc744 \ud544\uc694\ub85c\ud55c\ub2e4\uace0 \ubd84\uc11d\ud588\ub2e4. \uc815\uc801 \uc870\uac74.<\/div>\n
\uadf8\ub9bc 2 \uc2dc\ubbac\ub808\uc774\uc158 \ub41c \uc2e4\ub9ac\uce74 \uc5d0\uc5b4\ub85c\uac94 \uc0d8\ud50c (7 \ubc31\ub9cc \uc6d0\uc790 \uc774\uc0c1)<\/div>\n

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\uadf8\ub9bc 3 \ub2e8\ucd95 \uc778\uc7a5 \uc2dc\ud5d8\uc758 \uc751\ub825-\ubcc0\ud615\ub960 \uace1\uc120 (a), \uac15\ub3c4-\ubcfc\ub968 \uad00\uacc4 (e) \ubc0f \ud30c\ub2e8 \uc774\ubbf8\uc9c0 (bd)<\/div>\n

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\uc77c\ubc18\uc801\uc73c\ub85c \uc784\uacc4 \uc785\uc790 \ud06c\uae30 dc\ub294 \uc57d 20-30nm\uc774\uba70 \uc785\uc790 \ud06c\uae30\uc5d0 \ub300\ud55c \ub354 \ud070 \ubcc0\ud615 (50-100nm)\uc740 \uc8fc\ub85c \uc804\uc704\uc5d0 \uc758\ud574 \uacb0\uc815\ub429\ub2c8\ub2e4. \uc785\uc790 \ud06c\uae30\uac00 30 nm \ubbf8\ub9cc\uc778 \uacbd\uc6b0, \uc8fc\ub85c GB \ubcc0\ud615 \uacf5\uc815\uc5d0 \uc758\ud574 \uc9c0\ubc30\ub418\uace0 \uc785\uc790 \ud06c\uae30\uac00 \uac10\uc18c\ub41c\ub2e4. \uc774\ub294 \uac15\ub3c4 \ubc0f \uc720\ub3d9 \uc751\ub825\uc758 \uac10\uc18c, \uc989 "\ubc18\ud640-\ud398\uce58 \ud6a8\uacfc"\ub97c \ucd08\ub798\ud55c\ub2e4. \uadf8\ub7ec\ub098 fcc \ubc0f bcc \uae08\uc18d\uc5d0\uc11c GB\ub97c \ubaa8\ub378\ub9c1\ud558\ub294 \ub370 \uc0ac\uc6a9 \ub41c \uba40\ud2f0 \ubc14\ub514\uc640 \ud398\uc5b4 \uc804\uc704\ub97c \uad11\ubc94\uc704\ud558\uac8c \ube44\uad50\ud558\uba74 \uc774\ub7ec\ud55c \ub2e4\ub978 \ud798 \uc124\uba85\uc5d0 \uc758\ud574 \uc608\uce21 \ub41c \ub3d9\uc791\uc5d0 \uc9c8\uc801 \ucc28\uc774\uac00 \uac70\uc758 \uc5c6\uc73c\ubbc0\ub85c \uba40\ud2f0 \ubc14\ub514 \ud6a8\uacfc\uac00 GB \ub3d9\uc791\uc744 \uc9c0\ubc30\ud558\uc9c0 \uc54a\uc744 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/div>\n
Bejaud, J. Durinck et al. \ubd84\uc790 \uc5ed\ud559 \uc2dc\ubbac\ub808\uc774\uc158\uc744 \uc0ac\uc6a9\ud558\uc5ec \ubcc0\ud615 \ub41c \uc30d\ub465\uc774\uc640 \ub098\ub178 \uad6c\uc870\ud654 \ub41c Cu \/ Ag \uacc4\uba74\uc758 \uc0c1\ud638 \uc791\uc6a9\uc744 \uc5f0\uad6c\ud558\uace0, \uc30d\ub465\uc774\uc758 \ud575 \ud615\uc131, \ud33d\ucc3d \ubc0f \ube44\ud6c4\uc5d0 \ub300\ud55c \uacc4\uba74 \uad6c\uc870\uc758 \uc601\ud5a5\uc744 \ubd84\uc11d\ud558\uace0 \ubd88\uc77c\uce58 \uc778\ud130\ud398\uc774\uc2a4\ub97c \uc124\uba85\ud588\uc2b5\ub2c8\ub2e4. \ud0c8\uad6c \uadf8\ub9ac\ub4dc\uc758 \uc5ed\ud560. \uadf8\ub9bc 4\ub294 Shockley \ubd80\ubd84 \uc804\uc704 \uadf8\ub9ac\ub4dc (\uac80\uc740 \uc0c9 \uc120\uc73c\ub85c \uac15\uc870 \ud45c\uc2dc\ub428), \uc0bc\uac01\ud615 \ud328\ud134 (\ud770\uc0c9 \uc139\uc158) \ubc0f \uc778\ud130\ud398\uc774\uc2a4\uc5d0\uc11c\uc758 \uc2a4\ud0dc\ud0b9 \uacb0\ud568 \ubd84\ud3ec\ub97c \ubcf4\uc5ec\uc90d\ub2c8\ub2e4. \uadf8\uc911\uc5d0\uc11c \uc6d0\uc790\ub294 \uc911\uc2ec \ub300\uce6d \ub9e4\uac1c \ubcc0\uc218\uc5d0 \ub530\ub77c \uc0c9\uc774 \uc9c0\uc815\ub418\uace0 \ud30c\ub780\uc0c9 \uc6d0\uc790\ub294 \uc644\ubcbd\ud55c FCC \ud658\uacbd\uc5d0 \uc788\uc73c\uba70 \ube68\uac04\uc0c9 \uc6d0\uc790\ub294 \uc313\uae30 \uacb0\ud568 \ub610\ub294 \ud2b8\uc704\ub2dd \uacb0\ud568\uc5d0 \uc788\uc2b5\ub2c8\ub2e4.<\/div>\n
\uadf8\ub9bc 4 (a) \uacc4\uba74\uc744 \ub530\ub978 Cu \ubc0f Ag \uc6d0\uc790\uc758 \ud3c9\uba74\ub3c4 : (ai) COC \uacc4\uba74, (a.ii) TO \uacc4\uba74, (b) X = <011> \ubc29\ud5a5\uc744 \ub530\ub978 \uce21\uba74\ub3c4 : (bi) COC\uc5d0\uc11c \uc778\ud130\ud398\uc774\uc2a4 \ubc0f \uacbd\uc6b0\uc5d0, \ucf54 \ud788\uc5b4 \ub7f0\ud2b8 \uc601\uc5ed\uc740 \uace0\uc720 \uc2a4\ud0dd \ud0b9 \uacb0\ud568 (ISF) \uc601\uc5ed, (b.ii) TO \uc778\ud130\ud398\uc774\uc2a4\uc640 \uad50\ubc88\ud558\uace0, \uc774\uc911 \uacb0\ud568 \uc601\uc5ed\uc740 Cu \uce35 \ubc0f Ag \uce35\uc5d0 \uc5f0\uc18d\uc801\uc73c\ub85c \uc874\uc7ac\ud55c\ub2e4.<\/div>\n

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\uadf8\ub9bc 5\ub294 \ubcc0\ud615\ub960 \ud568\uc218\ub85c\uc11c \uc751\ub825-\ubcc0\ud615 \uace1\uc120\uacfc \uc30d\ub465\uc774\uc758 \uc6d0 \uc790\ube44\ub97c \ubcf4\uc5ec\uc90d\ub2c8\ub2e4. \uadf8\ub4e4\uc740 \ubd84\uc11d\uc744 \ud1b5\ud574 \uc778\ud130\ud398\uc774\uc2a4\uac00 Lomer \uc804\uc704\ub97c \ud1b5\ud574 \ud2b8\uc708 \uc804\uc704\uc758 \ud575 \ud615\uc131\uc744 \uc9c1\uc811 \ub610\ub294 \uac04\uc811\uc801\uc73c\ub85c \uc720\ub3c4 \ud560 \uc218 \uc788\uc73c\uba70 \uc774\uae30\uc885 \uc778\ud130\ud398\uc774\uc2a4 \uad6c\uc870\uac00 \uae30\uacc4\uc801 \ud2b8\uc704\ub2dd \uacf5\uc815\uc758 \uc5ec\ub7ec \ub2e8\uacc4\uc5d0 \uc5b4\ub5bb\uac8c \uc601\ud5a5\uc744 \ubbf8\uccd0 \ub098\ub178 \uad6c\uc870 Cu \/ Ag\uc5d0\uc11c \ud0c4\ud0c8\ub968 \ud615\uc131\uc5d0 \uc601\ud5a5\uc744 \ubbf8\uce58\ub294\uc9c0 \ubc1c\uacac\ud588\uc2b5\ub2c8\ub2e4. \uacb0\uc815\uc758 \ud06c\uae30. \uc774 \uc6d0\uc790 \uaddc\ubaa8 \ubc29\ubc95\uc740 \ub098\ub178 \uaddc\ubaa8\uc758 \ubcf5\ud569 \uc7ac\ub8cc\uc758 \uae30\uacc4\uc801 \ud2b8\uc704\ub2dd \uacf5\uc815\uc5d0 \uc720\uc6a9\ud55c \uc774\ub860\uc801 \uadfc\uac70\ub97c \uc81c\uacf5\ud569\ub2c8\ub2e4.<\/div>\n
\uadf8\ub9bc 5 (a) \uc751\ub825-\ubcc0\ud615 \uace1\uc120, (b) \ubcc0\ud615\ub960\uc5d0 \ub530\ub978 \uc30d\uc758 \uc6d0 \uc790\ube44<\/div>\n

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\ud2b8\uc704\ub2dd\uc774 \ub098\ub178 \uce35\uacfc \ub098\ub178 \uacb0\uc815\uc9c8 \ubb3c\uc9c8\uc758 \uae30\uacc4\uc801 \uc131\uc9c8\uc744 \ud3ec\ud568 \ud560 \uc218 \uc788\uae30 \ub54c\ubb38\uc5d0, \uae30\uacc4\uc801 \uc131\uc9c8\uc744 \uc870\uc808\ud558\uae30 \uc704\ud574 \ub2e4\uce35 \ubb3c\uc9c8\uc744 \uc124\uacc4\ud558\ub294 \uac83\uc740 \ub728\uac70\uc6b4 \uba54\ucee4\ub2c8\uc998\uc774\ub2e4. \uc774\uc640 \uad00\ub828\ud558\uc5ec,\uc774 \uc5f0\uad6c\ub294 \uc774\uc911 \uc778\ud130\ud398\uc774\uc2a4 \uc0c1\ud638 \uc791\uc6a9\uc758 \uba54\ucee4\ub2c8\uc998\uc744 \uc774\ud574\ud558\ub294 \ub370 \ud575\uc2ec\uc774\ub418\uace0 \uc774\uc885 \uc778\ud130\ud398\uc774\uc2a4\uac00 \ud2b8\uc704\ub2dd\uc744 \ucd09\uc9c4\ud55c\ub2e4\ub294 \uacac\ud574\ub97c\uc9c0\uc9c0\ud55c\ub2e4.<\/div>\n
\uc800 \ub300\uce6d hcp \uad6c\uc870 \uae08\uc18d\uc744 \ud3ec\ud568\ud558\ub294 \ucd08 \ubbf8\uc138 \uce35\uc0c1 \ubcf5\ud569 \uc7ac\ub8cc\uc758 \uacbd\uc6b0, \ub9ce\uc740 \ud5e4\ud14c\ub85c \uc778\ud130\ud398\uc774\uc2a4\uac00 \ud575 \uc870\uc0ac\ub85c \uc778\ud55c \uacf5\uc11d \ubc0f \uac04\uadf9 \uc6d0\uc790\uc640 \uac19\uc740 \uacb0\ud568\uc744 \ud6a8\uacfc\uc801\uc73c\ub85c \ud761\uc218 \ud560 \uc218 \uc788\uc73c\uba70 hcp \uae08\uc18d \uc790\uccb4\ub294 \ubc00\ub3c4, \ube44 \uac15\ub3c4\uac00 \ub0ae\uc73c\uba70 \ucd5c\uadfc \uba87 \ub144\uac04 Ti, Zr, Mg \ubc0f \uae30\ud0c0 \uae08\uc18d\uc73c\ub85c \uad6c\uc131\ub41c \uc721\uac01\ud615 \ub2e4\uce35 \uc7ac\ub8cc\ub294 \ub192\uc740 \ube44\uac15 \uc131\uacfc \uc6b0\uc218\ud55c \uc804\uae30 \ubc0f \uc5f4 \uc804\ub3c4\uc131\uc73c\ub85c \uc778\ud574 \uc0ac\ub78c\ub4e4\uc758 \uad00\uc2ec\uc744 \ub04c\uae30 \uc2dc\uc791\ud588\uc2b5\ub2c8\ub2e4. \uadf8\ub7ec\ub098, \uacb0\uc815 \uad6c\uc870 \ub300\uce6d\uc131\uc774 \ub192\uc740 fcc \ubc0f bcc \uae08\uc18d\uacfc \ube44\uad50\ud558\uc5ec, hcp \uae08\uc18d\uc740 \uc2e4\uc628 \uc18c\uc131 \ubcc0\ud615 \ub2a5\ub825\uc774 \ubd88\ub7c9\ud558\uc5ec \uad00\ub828 \ubcf5\ud569 \uc7ac\ub8cc\uc758 \uc0ac\uc6a9\uc744 \uc81c\ud55c\ud55c\ub2e4.<\/div>\n
\uc6d0\uc790 \uaddc\ubaa8\uc758 \uacf5\uac04 \ubc0f \uc2dc\uac04 \ud574\uc0c1\ub3c4\uc5d0 \ub354\ud558\uc5ec, \ubd84\uc790 \uc5ed\ud559 \uc2dc\ubbac\ub808\uc774\uc158\uc740 \uacc4\uba74 \uad6c\uc870, \uad6c\ub3d9\ub825 \ubc0f \uc6d0\uc790 \uba54\ucee4\ub2c8\uc998\uacfc \uac19\uc740 \uc644\uc804\ud788 \ud2b9\uc131\ud654 \ub41c \uc774\uc0c1\uc801\uc778 \ub098\ub178 \uacb0\uc815 \ubaa8\ub378\uc758 \uac70\ub3d9\uc744 \uc124\uba85 \ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4. \ubc18\uba74\uc5d0, \uc785\uc790 \uacbd\uacc4\uc640 \uc704\uce58\uac00 \ub9e4\uc6b0 \ub192\uc744 \uc218 \uc788\uc2b5\ub2c8\ub2e4. \uc798\ubabb\ub41c \ubc00\ub3c4\uc5d0\uc11c \ud070 \uc18c\uc131 \ubcc0\ud615 \uac70\ub3d9\uc774 \uad00\ucc30\ub418\uc5c8\uc2b5\ub2c8\ub2e4. \uc608\ub97c \ub4e4\uc5b4, \uc804\uc704 \ud575 \ud615\uc131 \uba54\ucee4\ub2c8\uc998, \uacb0\uc815\ub9bd en \uce6d, \ub098\ub178 \uacb0\uc815\uc9c8 Al\uc5d0\uc11c\uc758 \uae30\uacc4\uc801 \ud2b8\uc704\ub2dd, \uc804\uc704\uc5d0\uc11c \uacb0\uc815\ub9bd\uacc4 \uae30\ubc18 \ubcc0\ud615 \uba54\ucee4\ub2c8\uc998\uc73c\ub85c\uc758 \uacb0\uc815\ub9bd \ud06c\uae30 \uac10\uc18c, \uc804\ub2e8 \ubc34\ub4dc\uc758 \uad00\ucc30 \ubc0f \ud30c\ub2e8 \ud45c\uba74 \uad00\uacc4.<\/div>\n
\ub610\ud55c \uc2e4\uc81c \uc801\uc6a9 \ubc0f \uc5f0\uad6c \ud504\ub85c\uc138\uc2a4, \ub2e4\uc591\ud55c \ubb38\uc81c \uc124\uba85 \ubc0f \uc120\ud0dd\uc5d0 \ub300\ud55c \uc774\ub860\uc801 \ubaa8\ub378\uc5d0\uc11c \uc5ed\ud559\uc740 \uc608\ub97c \ub4e4\uc5b4 \ud39c\uc2e4\ubca0\ub2c8\uc544 \ub300\ud559\uad50\uc758 \uc9c0\uc548 \ud55c (Jian Han), \uc2a4\ud39c\uc11c L. \ud1a0\ub9c8\uc2a4 (Spencer L. Thomas) \ub4f1 \ub9ce\uc740 \uc774\ub860\uc801 \uc9c0\uc0ac\ub97c \ubc1c\uc804\uc2dc\ucf30\ub2e4 \uacbd\uacc4\uc758 \ud798 \ub2e8\uc808\uc5d0 \ub300\ud55c \uc124\uba85\uc740 \ub2e4\uacb0\uc815 \uc7ac\ub8cc\uc758 \uc785\uc790 \uacbd\uacc4 \uc5ed\ud559\uc758 \uac1c\ub150\uc744 \uc694\uc57d\ud569\ub2c8\ub2e4 (Zheng Ma et al. \ud45c\uba74 \/ \uc778\ud130\ud398\uc774\uc2a4 \ub3d9\uc5ed\ud559\ubfd0\ub9cc \uc544\ub2c8\ub77c FeCO3\uc758 \uc11d\ucd9c \ub3d9\uc5ed\ud559\uc744 \uc5f0\uad6c\ud588\uc2b5\ub2c8\ub2e4.<\/div>\n<\/div>\n<\/div>\n

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

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,…<\/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-1729","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\/ko\/wp-json\/wp\/v2\/posts\/1729","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/comments?post=1729"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/posts\/1729\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/media?parent=1729"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/categories?post=1729"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ko\/wp-json\/wp\/v2\/tags?post=1729"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}