中山大学学报（自然科学版）2013，Vol.52Issue(4)：58-65,8.
AⅢ BⅤ型异构化合物热容优化
Correlative Optimization of Heat Capacities of Isostructural Compounds
摘要
Abstract
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 AⅢBⅤ compounds was then made based on the correlative optimization method.A set of mutually agreed equations C0P =a + b ·10-3 · T-c · 105 · T-2was proposed to describe the heat capacities of these phases.Two continuums of relations C0P (T) vs.logarithm of the sum of atomic numbers of elements A and B were obtained for the AⅢBⅤ 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.关键词
半导体/热容/热化学性质/计算模拟Key words
semiconductor/ heat capacity/ thermochemical properties/ computer simulation分类
数理科学引用本文复制引用
瓦列里·瓦西里耶夫,龚伟平,张瑞,Taldrik A F,Kulinich S A..AⅢ BⅤ型异构化合物热容优化[J].中山大学学报（自然科学版）,2013,52(4):58-65,8.基金项目
俄罗斯基础研究基金资助项目(11-08-01154) （11-08-01154）
中国国家自然科学基金资助项目(51171069) （51171069）
广东省自然科学基金资助项目(S2011010004094) （S2011010004094）
