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ilovepocket2

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专业: 金属结构材料

a及體積與壓力效應之關係

??λ?x???,

С?????????????????????CASTEP???CuIn????????|?c????Ч???????r??????????

Q. Pressure dependencies and structural relaxations?

I assume the pressure dependencies (of elastic constants, Debye temperature) is determined from relaxing all lattice parameters at corresponding volume.

What are the variations of the lattice parameters or even better volume and both b/a and c/a? If the variations of the b/a and c/a ratios have been neglected, how do the authors support that?

If the authors did neglect that anyway, then I suggest the authors relax the structure at the highest pressure and compare the ratios. That might also be useful in expanding discussion of trends of the elastic constants (e.g. converging values of C12 and C13)

С?????c??????????}?????????????????L??c/a??b/a???w?e?c??????P?S?D???????.. ???@Щ?P?S?? elastic constants ???к??P?S....?????λ?x???С????....

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