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meimeidyh

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进城务工人员

[求助] 求助-审稿意见(第一性原理关于稳定性和热学性质计算方面)

投的是Computational Materials Science杂志,前两天回来审稿意见11条,不过还是小修。其中有2个问题希望能得到大家帮助,谢谢!
1. The temperature is set as 0K in CASTEP, how do the authors get the enthalpy H in Figure # where the H is changed with temperature T?

2.Please explain why the more negative enthalpy of formation corresponds to the larger shear modulus?

[ Last edited by meimeidyh on 2012-10-26 at 14:36 ]
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Lathander

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【答案】应助回帖


感谢参与,应助指数 +1
liliangfang: 金币+1, 谢谢交流 2012-10-27 09:17:10
1. 你怎么做温度相关函数的就怎么说,如果没有,就说it is reasonable to assume that H is independent of T. Therefore H(0) can be used approximately as H(T)
2. 你要回答shear modulus和H之间关系是偶然的还是有深层物理联系。
2楼2012-10-27 08:29:12
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