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望远行998

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[求助] 请问金属材料的Debye-Waller因子(即温度因子)的数量级

对仅包含一个原子的金属晶体,做XRD分析时,需要用到温度因子,即Debye-Waller因子,其大小或数量级是多少?谢谢!
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xujun16

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【答案】应助回帖

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linhua0402313: 金币+1, 恩,感谢回帖交流,希望对楼主有帮助 2012-07-30 15:35:34
望远行998: 金币+3, ★★★很有帮助, 非常感谢! 2012-07-31 09:56:55
For inorganic ionic crystals and intermetallic compounds, the typical range of B’s is ∼0.5 to ∼1 A2; for other inorganic and many coordination compounds, B varies from ∼1 to ∼3 A2, while for organic and organometallic compounds and for solvent or other intercalated nonbonded molecules or atoms, this range extends from ∼3 to ∼10 A2

Note: B and U is not in same quantity.

Refer to: Fundamantal of powder diffraction and structure characteriyation of materials P207
2楼2012-07-30 15:28:00
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kyle.wu.cn

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引用回帖:
2楼: Originally posted by xujun16 at 2012-07-30 15:28:00
For inorganic ionic crystals and intermetallic compounds, the typical range of B’s is ∼0.5 to ∼1 A2; for other inorganic and many coordination compounds, B varies from ∼1 to ∼ ...

请问有个位置温度因子为负怎么处理?一般来说,什么原因导致其值为负?
3楼2013-06-10 12:27:34
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望远行998

木虫 (正式写手)

引用回帖:
3楼: Originally posted by kyle.wu.cn at 2013-06-10 12:27:34
请问有个位置温度因子为负怎么处理?一般来说,什么原因导致其值为负?...

印象中,温度因子不能为负值,当在结构精修时,如果温度因子为负值了,需要将其修改为正值再精修。
Wherethereisawill,thereisaway.
4楼2013-06-13 00:12:18
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