NaCl晶体生长过程中的熔体结构及性能研究

Study on melt structure and properties during NaCl crystal growth

NaCl熔体应用于晶体生长、金属凝练和核反应堆等方面,但就目前研究而言,对熔体结构的变化特性和相关性能研究较少。本文基于NaCl熔体中离子运动特性、熔体结构和离子的径向分布函数,提出了NaCl熔体的准晶格模型,分析了熔体内部结构;利用热膨胀系数、等温体积模量,Anderson-Gruneisen参数和Kumar公式对熔体的熔点(T_(m))进行计算,发现计算值与理论值误差仅为0.74%,同时对熔体在平衡时的其他热力学性质,如体积、压强、晶格能、晶格势能、热熔和熔化焓进行了定量分析。

NaCl melts have very important applications in crystal growth,metal condensation and nuclear reactors,etc.However,there are few studies on the structural changes and related properties of the melts.Based on the ion motion characteristics,melt structure and ion radial distribution function in NaCl melt,a quasi-lattice model of NaCl melt was proposed and the internal structure of the melt was analyzed.The melting point(T _(m))of the melt is calculated using the coefficient of thermal expansion,isothermal volume modulus,Anderson-Gruneisen parameter and Kumar formula.The error between the calculated value and the theoretical value is only 0.74%.Other thermodynamic properties of melt at equilibrium,such as melt volume,pressure,lattice energy,lattice potential energy,hot melt and enthalpy of melting,were quantitatively analyzed.