结渣初始层沉积物热力学性质的第一性原理计算  

First-principles Calculation of Thermodynamic Properties of Initial Layer Sediments

作　　者：李明强[1] 杜梅芳[1] 乌晓江[2] 张忠孝[3] 

机构地区：[1]上海理工大学理学院,上海200093 [2]上海锅炉厂有限公司,上海200245 [3]上海交通大学机械与动力工程学院,上海200240

出　　处：《上海理工大学学报》2013年第3期265-269,共5页Journal of University of Shanghai For Science and Technology

基　　金：国家自然科学基金资助项目(51276212);上海市青年科技启明星计划资助项目(11QB1402100)

摘　　要：为了解煤灰在洁净的水冷壁附近选择性沉积的微观机理,以及进一步解决复杂的结渣问题,采用第一性原理(first-principles)的超软赝势平面波方法,对Al2O3、SiO2、和Fe2O3的电子结构、热力学性质进行了计算;结构优化,使这3种矿物质达到最稳定的结构,并计算出这3种矿物质的电子结构、晶胞参数;根据声子谱态密度方法,得出这3种矿物质的温熵积、焓、吉布斯自由能及比定压热容;由相关的数据拟合图像.In order to know the microscopic mechanism of selective deposition of coal ash in the area nearby clean water wall and to provide some theoreticsl basis to solve the problem of complex slagging, the ultrasoft pseudo-potential plane-wave method was introduced based on the first- principle to calculate the electric structure and thermodynamic properties of Al2O3, SiO2 and Fe2O3. The most stable structure was achieved and the electric structure and cell parameters of the three materials were calculated. Then the thermodynamic properties were derived and the temperature entropy product T ＊ S, heat capacity c v, enthalpy H and Gibbs free energy G of the three minerals were obtained in the light of the metod of phonon spectra state density. Corresponding curves were fitted with the data acguired.

关 键 词：热力学性质 电子结构 声子谱 煤灰 第一性原理 

分 类 号：O641[理学—物理化学] O642[理学—化学]