Determination of thermodynamic properties in full composition range of Ti-Al binary melts based on atom and molecule coexistence theory  

基于原子-分子共存理论的全浓度Ti-Al二元熔体热力学性质计算（英文）

作　　者：Sheng-chao DUAN Xiao SHI Wen-sheng YANG Han-jie GUO Jing GUO 段生朝;石骁;杨文晟;郭汉杰;郭靖(北京科技大学冶金与生态工程学院,北京100083;北京科技大学高端金属材料特种熔炼与制备北京市重点实验室,北京100083)

机构地区：[1]School of Metallurgical and Ecological Engineering,University of Science and Technology Beijing,Beijing 100083,China [2]Beijing Key Laboratory of Special Melting and Preparation of High-end Metal Materials,University of Science and Technology Beijing,Beijing 100083,China

出　　处：《Transactions of Nonferrous Metals Society of China》2018年第6期1256-1264,共9页中国有色金属学报（英文版）

基　　金：Project(U1560203)supported by the Joint Funds of the National Natural Science Foundation of China;Project(51274031)supported by the National Natural Science Foundation of China

摘　　要：The results of predicting thermodynamic properties in the full composition range of Ti-Al binary melts in a temperature range from 1973 to 2273 K were obtained by coupling with the developed thermodynamic model for calculating mass action concentration N_i of structural units in Ti-Al system based on the atom and molecule coexistence theory（AMCT）. Temperature dependence of the activity coefficients of Ti and Al in natural logarithmic form in the infinitely dilute solution（0x_（Ti）0.01） of Ti-Al binary melts was also determined from the calculated activity coefficients of Ti and Al at temperatures of 1973, 2073, 2173, and 2273 K. The standard molar Gibbs free energy change of dissolving pure liquid element i（l） for forming 1%（mass fraction） element i in Ti-Al binary melts further was deduced. With the aid of this model, meanwhile, the determined excess thermodynamic properties, such as the excess molar mixing Gibbs free energy/entropy/enthalpy were also calculated.基于原子-分子共存理论建立计算温度为1973~2273 K及全浓度范围Ti-Al二元熔体质量作用浓度Ni的热力学模型。利用不同温度(1973、2073、2173和2273 K)下的模型计算结果,得到在无限稀溶液(0<x_(Ti)<0.01)中铝、钛活度因子的对数与温度的关系式。根据该表达式,进一步得到组元i溶解于Ti-Al二元熔体形成浓度为1%(质量分数)溶液为标准态的溶解Gibbs自由能。与此同时,对Ti-Al二元熔体的过剩Gibbs自由能、过剩熵、过剩焓也进行了计算。

关 键 词：Ti-Al binary system Ti Al activity coefficient thermodynamic model mass action concentration atom and molecule coexistence theory 

分 类 号：TG146.23[一般工业技术—材料科学与工程]