作　　者： ; ; (瓦列里）;

机构地区： 莫斯科大学化学系莫斯科119992

出　　处： 《中山大学学报（自然科学版）》 2013年第4期58-65,共8页

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.

关 键 词： 半导体 热容 热化学性质 计算模拟

领　　域： [理学] [理学]