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yq2240711金虫 (正式写手)
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【求助】请介绍一下分数作标与笛卡尔坐标
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| 请介绍一下分数作标与笛卡尔坐标是怎样表示原子位置的，本人是新手，谢谢 |
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4楼2009-11-05 21:55:20
gavinliu7390
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aylayl08(金币+2,VIP+0):thank you very much 11-5 21:58
yq2240711(金币+1,VIP+0): 11-6 09:11
yq2240711(金币+1,VIP+0): 11-6 09:11
aylayl08(金币+2,VIP+0):thank you very much 11-5 21:58
yq2240711(金币+1,VIP+0): 11-6 09:11
yq2240711(金币+1,VIP+0): 11-6 09:11
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Ax Ay Az Bx By Bz Cx Cy Cz 三乘以三的晶格矩阵， 可以确定格矢量。 如果是分数坐标的话 如 0.2 0.3 0.4 它的笛卡尔坐标就应该是 0.2Ax+0.2Bx+0.2Cx , 0.3Ay+0.3By+0.3Cy , 0.4Az+0.4Bz+0.4Cz do you understand what I mean ? |
2楼2009-11-05 21:49:11
aylayl08
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3楼2009-11-05 21:54:01
chimegreen
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aylayl08(金币+2,VIP+0):thank you very much 11-5 21:59
aylayl08(金币+2,VIP+0):thank you very much 11-5 21:59
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The position of each atom is described by a "fractional coordinate". This means that the position is given as a fraction of the unit cell size, by three numbers (x,y,z) which describe the coordinate in each direction. Thus, for a face-centred cubic array, atoms are (can be) located at (0,0,0) (1/2,1/2,0) (1/2,0,1/2) (0,1/2,1/2) We don't need to write down (1,0,0) (for example) as this is just equivalent to (0,0,0) in the next unit cell along. For the remaining discussion on interstitial sites, we will consider such a face-centred cubic array (remember this is equivalent to cubic close packing) [ Last edited by chimegreen on 2009-11-5 at 22:00 ] |
5楼2009-11-05 21:58:25