| 查看: 1773 | 回复: 4 | |||
| 当前主题已经存档。 | |||
yq2240711金虫 (正式写手)
|
[交流]
【求助】请介绍一下分数作标与笛卡尔坐标
|
||
| 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 |
回复此楼» 猜你喜欢
航天502所 高瑛珂博士 婚内征婚 欺骗女性开房
已经有27人回复
-
26/27申博
已经有4人回复
-
地球科学部D01口青年基金，最低几A几B几C才能有几率中呀。
已经有4人回复
-
博士申请
已经有5人回复
gavinliu7390
木虫 (著名写手)
叶落鹰飞
- 1ST强帖: 3
- 应助: 51 (初中生)
- 贵宾: 0.481
- 金币: 1564.7
- 散金: 2975
- 红花: 34
- 帖子: 1278
- 在线: 241.4小时
- 虫号: 675997
- 注册: 2008-12-17
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
★ ★ ★ ★
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
|
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
荣誉版主 (文坛精英)
至尊天蝎
- 1ST强帖: 1
- 应助: 3 (幼儿园)
- 贵宾: 4.825
- 金币: 19183.7
- 散金: 2180
- 红花: 34
- 沙发: 48
- 帖子: 16357
- 在线: 824.1小时
- 虫号: 533169
- 注册: 2008-03-26
- 专业: 无机非金属基复合材料
- 管辖: 量子化学
3楼2009-11-05 21:54:01
4楼2009-11-05 21:55:20
chimegreen
木虫 (正式写手)
Dr.
- 应助: 8 (幼儿园)
- 金币: 3659.1
- 散金: 44
- 红花: 4
- 帖子: 521
- 在线: 165.3小时
- 虫号: 177844
- 注册: 2006-02-06
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
★ ★
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
|
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