摘要
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AIIIBV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CoP=a+b.10-3.T-c.105.T-2,分别建立了闪锌矿和纤锌矿类型AIIIBV相260~1 500 K温度范围的热容与化合物原子数总和(Zi)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 ap- plied in this work. A critical analysis of heat capacities of the sixteen isostructural AH^Bv compounds was then made based on the correlative optimization method. A set of mutually agreed equations Cp = a + b ~ 10-3 . T-c ~ 105 ~ T-2was proposed to describe the heat capacities of these phases. Two continuums of relations Cp (T) vs. logarithm of the sum of atomic numbers of elements A and B were obtained for the Arabv 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 T1N 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 inor- ganic and organic isostructural compounds, other different groups of isostructural organic and inorganic compounds.
出处
《中山大学学报(自然科学版)》
CAS
CSCD
北大核心
2013年第4期58-65,共8页
Acta Scientiarum Naturalium Universitatis Sunyatseni
基金
俄罗斯基础研究基金资助项目(11-08-01154)
中国国家自然科学基金资助项目(51171069)
广东省自然科学基金资助项目(S2011010004094)
关键词
半导体
热容
热化学性质
计算模拟
semiconductor
heat capacity
thermochemical properties
computer simulation