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Thus, even though many structures and phases have been identified experimentally, the calculations indicate that only three are stable and the rest are metastable.Furthermore, it is quite remarkable that for the full range of chemical potentials shown in Fig. 4（a）, all nine Ta-N structures lie within just 0.5 eV of each other—and at μN≈ −1.5 eV, seven lie within less than 0.13 eV of one another. This suggests that the behavior of the system （i.e., the actual structures observed） will depend very sensitively on the experimental procedures and the conditions or “environment” in which the material is held. For example, if there is insufficient atomic rearrangement possible due to diffusion barriers, then structures with a higher energy may be realized; i.e., the formation of energetically more favorable phases may be kinetically hindered under certain conditions. These results are indeed in line with the various experimental results and help explain why a large array of different phases have been observed.We note, as mentioned above, the present results are based on ground-state electronic structure calculations and do not take into account entropy effects of the bulk systems. Such effects could somewhat affect the relative energies of the structures when such small differences are involved. |
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3楼2011-03-05 11:49:55
寂寞倾城(金币+15, 翻译EPI+1): 2011-03-05 17:26:18
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Thus, even though many structures and phases have been identified experimentally, the calculations indicate that only three are stable and the rest are metastable. 因而，尽管已经有许多结构和相通过实验得到确证，然而计算显示只有3个是稳定态，其余的都处于亚稳态。Furthermore, it is quite remarkable that for the full range of chemical potentials shown in Fig. 4（a）, all nine Ta-N structures lie within just 0.5 eV of each other—and at μN≈ −1.5 eV, seven lie within less than 0.13 eV of one another.更进一步说，十分显著的是，对图4a所示的化合物电压的全范围而言，所有9个Ta-N结构均处于各自的0.5eV之内，在μN≈ −1.5 eV，7个处于各自的0.13eV范围之内。 This suggests that the behavior of the system （i.e., the actual structures observed） will depend very sensitively on the experimental procedures and the conditions or “environment” in which the material is held. 这提示，系统的行为（也就是观测到的真实结构）将非常灵敏地依赖于材料实验的步骤及材料所处的条件或“环境”。For example, if there is insufficient atomic rearrangement possible due to diffusion barriers, then structures with a higher energy may be realized; i.e., the formation of energetically more favorable phases may be kinetically hindered under certain conditions. 举例说来，如果也许由于扩散屏障没有足够的原子重排，那么一个具有更高能量的结构就可能形成；也就是说，更加能量适宜的相可能在某些条件下遇到动力学障碍。These results are indeed in line with the various experimental results and help explain why a large array of different phases have been observed. 这些结果却是与各种实验结果一致，而且也解释了为什么观测到大量不同的相We note, as mentioned above, the present results are based on ground-state electronic structure calculations and do not take into account entropy effects of the bulk systems. 我们指出，正如上面提到的，当前的结果是基于基态电子结构计算而为考虑系统的熵效应。Such effects could somewhat affect the relative energies of the structures when such small differences are involved。当有小的差异涉入时，这样的效应可能在某种程度上影响结构的相对能量。 |
2楼2011-03-05 11:49:19
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