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kuner

铁虫 (正式写手)

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专业: 凝聚态物性I:结构、力学和

[求助] 第二次修改意见求助！已有1人参与

利用准谐德拜模型Gibbs计算了Zr合金的热力学性质，温度算到了1800K，但是审稿人要求说明对于高于德拜温度的德拜模型的实用性，并列出了相关书籍（Grimvall, G. (1999). Thermodynamic properties of materials. ），尽管我例了一大堆利用准谐德拜模型计算得到的文献，但是在第二次返回的审稿意见中审稿人还是坚持自己的观点，非要我在说明这个问题，对于这个问题，我真不知道如何回答？还请各位高手虫友指教，都快疯了，文章投了大半年，卡在最后的这两个问题上了，估计要是再改不好的话，就洗白了，重金求助啊。。。。。，请各位师兄、师姐赐教，先谢过了。第二次详细的审稿意见如下：
Reviewer #3:
In my first question (a) I have asked the authors about their thoughts of applicability of the Debye model above the Debye temperature. The authors have written back some general statements about their work, provided a list of papers using the Debye model and ignored this question. However, my point is that the Debye model has its limits(Grimvall, 1999) and therefore the applicability of the model should be verified. Moreover (coming back to my question (b)), ZrXX alloys has optical phonon modes (as it has more than 1 atom per unit cell) which are neglected by the Debye model. Therefore, the accuracy of the Debye approximation should be somehow checked and verified.
The authors have referred to the program manual to check how this issue is handled, which is strange because I thought they would know how the calculations are being done in the program the use and the mathematics behind it is rather trivial. Nevertheless, the way to prove that the Dybye model works well for the description of the thermodynamic properties of the system would be i) to compare the real phonon density of states (PDOS) with the Debye PDOS and ii) compare the integrals of these PDOS which provide one with thermodynamic properties like the free energy or the heat capacity(Grimvall, 1999). If both integrals are virtually the same, one can conclude that in spite of neglecting the optical modes and a very crude Debye model approximation, the model can be applicable to calculating the integrated properties as the areas covered by the real PDOS and the Debye PDOS are virtually the same… . Unfortunately, I haven't found any such comparison for ZrXX alloys neither in the paper
nor in the provided citations and therefore I am still concerned about the applicability of the model to ZrXX alloys system.

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