Determination of the thermodynamic properties of Ni-Ti, Ni-Al, and Ti-Al, and nickel-rich Ni-Al-Ti melts based on the atom and molecule coexistence theory
Determination of the thermodynamic properties of Ni-Ti, Ni-Al, and Ti-Al, and nickel-rich Ni-Al-Ti melts based on the atom and molecule coexistence theory
复制标题
基于原子分子共存理论测定Ni-Ti、Ni-Al、Ti-Al和富镍Ni-Al-Ti熔体的热力学性质
DOI：
10.1016/j.molliq.2019.111462
复制
发表时间：
2019
影响因子：
6
通讯作者：
Jing Guo
中科院分区：
文献类型：
--
作者：
Sheng-Chao Duan;Xiao Shi;Man-Cang Zhang;Bin Li;Guan-Xiong Dou;Han-Jie Guo;Jing Guo
利用原子和分子共存理论（AMCT）确定了液态Ni-Ti、Ni-Al和Ti-Al合金全成分范围的热力学性质，该理论是建立的热力学模型，用于计算上述三种合金体系中结构单元的质量作用浓度（活度）。根据计算的不同温度下Ti和Al的活度系数，估算了溶解在熔融镍中形成稀溶液(0≤x i≤0.01)的Ti和Al的活度系数γ i θ相对于纯液体的温度依赖性。还得到了Ti、Al在镍中溶解的标准吉布斯自由能变化Δ sol G m, i θ 以及液体Ni-Ti、Ni-Al、Ti-Al的混合焓Δ mix H m, i。结果表明，所确定的液态二元合金的热力学性质，例如Δ sol G m、i θ 和Δ mix H m、i 与文献中先前报道的实验数据相当一致。对 Ni-Ti、Ni-Al 和 Ti-Al 合金等三个重要子系统的热力学性质进行了预测，因此还获得了富镍液态 Ni-Al-Ti 三元合金在 1873 K 时的活性 a i 和 Δ mix H m、Ni-Al-Ti。此外，还使用经典几何模型（包括 Toop、Kohler 和 Muggianu）计算了数值。 模型，与本研究中由 GSM 确定的模型进行了比较。
The thermodynamic properties of the full composition range of liquid Ni-Ti, Ni-Al, and Ti-Al alloys were determined using the atom and molecule coexistence theory (AMCT), which is an established thermodynamic model that was used to calculate the mass action concentration (activity) of the structural units in the abovementioned three alloy systems. The temperature dependence of the activity coefficients γ i θ of Ti and Al dissolved in molten nickel to form dilute solutions (0≤ x i≤ 0.01) relative to pure liquid were estimated from the calculated activity coefficients of Ti and Al at different temperatures. The standard Gibbs free energy changes Δ sol G m, i θ of dissolving Ti and Al in nickel and the enthalpies of mixing Δ mix H m, i of liquid Ni-Ti, Ni-Al, and Ti-Al were also obtained. The results indicated that the determined thermodynamic properties, such as the Δ sol G m, i θ, and Δ mix H m, i of the liquid binary alloys reasonably agreed with the experimental data previously reported in the literatures. Thermodynamic properties were predicted for three important subsystems, which included the Ni-Ti, Ni-Al, and Ti-Al alloys, and therefore, the activity a i and Δ mix H m, Ni‐Al‐Ti of the nickel-rich liquid Ni-Al-Ti ternary alloys were also obtained at 1873 K. Furthermore, the values calculated using the classical geometric models, including the Toop, Kohler, and Muggianu models, were compared with those determined by the GSM in this study.