1. 莫斯科大学化学系,莫斯科,119992
2.
3. 惠州学院电子功能材料实验室,广东,惠州,516007
纸质出版日期:2013,
网络出版日期:2013-7-25,
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瓦列里·瓦西里耶夫, 龚伟平, 张瑞, 等. AIIIBV 型异构化合物热容优化[J]. 中山大学学报(自然科学版)(中英文), 2013,52(4):58-65.
Correlative Optimization of Heat Capacities of Isostructural Compounds[J]. Acta Scientiarum Naturalium Universitatis SunYatseni, 2013,52(4):58-65.
提出了采用半经验法评估优化热力学数据的方法,并具体评估文献报道的A
III
B
V
型异构化合物的热容值,优化了这些异构相热容函数表达式C
o
P
=a+b·10
-3
·T-c·10
5
·T
-2
分别建立了闪锌矿和纤锌矿类型A
III
B
V
相260~1 500 K温度范围的热容与化合物原子数总和(Z
i
)的函数关系,利用此函数关系分别预测了化合物TlN、AlP在260-1018 K、260-1500 K温度范围的热容。优化得到的热容、热力学函数可以应用于预测其它主族异构化合物的热力学性质。
A semi-empirical approach to the critical analysis of thermodynamic data is proposed and applied in this work. A critical analysis of heat capacities of the sixteen isostructural A
III
B
V
compounds was then made based on the correlative optimization method. A set of mutually agreed equations C
o
P
=a+b·10
-3
·T-c·10
5
·T
-2
was proposed to describe the heat capacities of these phases. Two continuums of relations C
o
P
(T) vs. logarithm of the sum of atomic numbers of elements A and B were obtained for the A
III
B
V
phases
of both sphalerite and wurtzite types
in the temperature range from 260 to 1 500 K. Based on the proposed equations
heat capacity values were predicted for the previously unstudied (or poorly studied) phases TlN and AlP within the temperature ranges of 260~1018 K and 260~1 500 K
respectively. The proposed correlative method of thermodynamic functions can be applied to other inorganic and organic isostructural compounds
other different groups of isostructural organic and inorganic compounds.
半导体热容热化学性质计算模拟
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