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Vibrational entropy of disorder in Cu3Au with different degrees of short-range order
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-07-11 00:00:00 , DOI: 10.1039/c8cp01656a A Benisek 1 , E Dachs , M Grodzicki
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-07-11 00:00:00 , DOI: 10.1039/c8cp01656a A Benisek 1 , E Dachs , M Grodzicki
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L12 ordered Cu3Au and fcc-disordered samples with different degrees of short-range order were synthesised by annealing and/or quenching experiments. Low-temperature heat capacities were determined by relaxation calorimetry. From these data the vibrational entropy of disorder was derived. The calorimetric results show that the vibrational entropy does not depend on the degree of short-range order. The calorimetric investigations were complemented by density functional calculations with different functionals simulating various atomic configurations by super cells of different size. Using super cells containing 32 atoms, the computed entropies show only small variations with the change of short-range order in good agreement with the calorimetric results. Using, however, super cells with only 8 atoms, the results depend strongly on the chosen atomic configuration at variance with the calorimetric data. This result is important for investigating substances with larger molecules (e.g., silicate solid solutions) because such investigations are typically limited on super cells containing only a few sites on which substitution takes place.
中文翻译：
不同短程有序度Cu3Au中无序振动熵
通过退火和/或淬火实验合成了具有不同短程有序程度的L1 2有序Cu 3 Au 和fcc 无序样品。低温热容通过弛豫量热法测定。从这些数据中得出了无序的振动熵。量热结果表明振动熵不依赖于短程有序程度。量热研究得到密度泛函计算的补充，不同泛函通过不同尺寸的超级电池模拟各种原子构型。使用包含 32 个原子的超级晶胞，计算出的熵随着短程有序的变化仅显示出很小的变化，与量热结果非常一致。然而，使用只有 8 个原子的超级电池时，结果在很大程度上取决于所选原子配置与量热数据的差异。该结果对于研究具有较大分子的物质（例如硅酸盐固溶体）很重要，因为此类研究通常仅限于仅包含少数发生取代的位点的超级晶胞。
更新日期：2018-07-11
中文翻译：
不同短程有序度Cu3Au中无序振动熵
通过退火和/或淬火实验合成了具有不同短程有序程度的L1 2有序Cu 3 Au 和fcc 无序样品。低温热容通过弛豫量热法测定。从这些数据中得出了无序的振动熵。量热结果表明振动熵不依赖于短程有序程度。量热研究得到密度泛函计算的补充，不同泛函通过不同尺寸的超级电池模拟各种原子构型。使用包含 32 个原子的超级晶胞，计算出的熵随着短程有序的变化仅显示出很小的变化，与量热结果非常一致。然而，使用只有 8 个原子的超级电池时，结果在很大程度上取决于所选原子配置与量热数据的差异。该结果对于研究具有较大分子的物质（例如硅酸盐固溶体）很重要，因为此类研究通常仅限于仅包含少数发生取代的位点的超级晶胞。
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