第一性原理计算XCO_3(X=Ca、Mg)的热力学性质  

First-Principles Calculation of Thermodynamic Properties of XCO_3(X=Ca,Mg)

作　　者：鲁贵林[1] 杜梅芳[1] 张忠孝[2] 张影[1] 李明强[1] 

机构地区：[1]上海理工大学理学院,上海200093 [2]上海交通大学机械与动力工程学院,上海200240

出　　处：《材料导报》2012年第4期122-126,共5页Materials Reports

基　　金：国家自然科学基金(50906055)

摘　　要：采用第一性原理(First-principles)的超软赝势平面波法,结合广义梯度近似(GGA)及PW91算法,计算了煤中的方解石CaCO3、菱镁矿MgCO3和白云石CaMg(CO3)2的电子结构和热力学性质。首先,分别对这3种矿物质的结构进行优化,使其达到最稳定的状态,计算结果给出了这3种矿物质的电子结构和晶胞参数。其次,采用声子谱态密度方法计算了这3种矿物质的熵S、热容Cp、焓H及吉布斯自由能G。最后,由相应的数据拟合成图像。这样,采用微观计算得出的结果,给煤灰结渣问题的研究提供理论上的指导作用。By using the ultrasoft pseudo-potential plane-wave method based on the first-principles, combining the generalized gradient approximation（GGA） and PW91 algorithms, The structural and thermodynamic properties of the calcite CaCO3, the magnesite MgCO3 and the dolomite CaMg（CO3 ）2 in the coal were calculated. Firstly, the structure of the three minerals was optimized and achieved the most stable state. The calculated results indicated that the electronic structure and the unit cell parameters of the three minerals. Secondly, entropy S, heat capacity Cp, enthalpy H, Gibbs free energy G of the three minerals were calculated by the phonon spectra state density. Lastly, the images were made according to the data. So, the micro calculation provided the theoretical guidance about the coal ash slag-bonding problems.

关 键 词：第一性原理 电子结构 热力学性质 声子谱 煤灰 

分 类 号：O641[理学—物理化学] O642[理学—化学]