Cu-Nb-Si体系相平衡的实验研究和热力学模拟  

Experimental investigation and thermodynamic modeling of Cu-Nb-Si system

作　　者：周佳强 胡标[1,3] 李奔富 杜勇 汪炯[2] Jia-qiang ZHOU;Biao HU;Ben-fu LI;Yong DU;Jiong WANG(School of Materials Science and Engineering,Anhui University of Science and Technology,Huainan 232001,China;State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China;Anhui International Joint Research Center for Nano Carbon-based Materials and Environmental Health,Huainan 232001,China)

机构地区：[1]安徽理工大学材料科学与工程学院,淮南232001 [2]中南大学粉末冶金国家重点实验室,长沙410083 [3]安徽省纳米碳基材料与环境健康国际联合研究中心,淮南232001

出　　处：《Transactions of Nonferrous Metals Society of China》2023年第3期824-838,共15页中国有色金属学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(No.52071002);the National Natural Science Foundation of Anhui Province,China(No.2008085QE200);the Major Science and Technology Project of Precious Metal Materials Genetic Engineering in Yunnan Province,China(Nos.2019ZE001-1,202002AB080001)。

摘　　要：通过关键实验、热力学建模和第一性原理计算相结合的方法研究Cu-Nb-Si体系的相平衡关系。制备16种三元合金,采用X射线衍射仪(XRD)和扫描电子显微镜结合X射线能谱仪(SEM-EDS),测定三相和两相区范围,证实三元化合物τ1(Cu_(4)Nb_(5)Si_(4))的存在,同时测定Cu在NbSi_(2)和Nb_(5)Si_(3)相中的溶解度,最终确定Cu-Nb-Si体系在600和700℃的等温截面。基于文献和本工作的实验数据,结合第一性原理计算和CALPHAD方法,利用替代模型和亚点阵模型分别描述溶体相和中间化合物,对Cu-Nb-Si体系进行热力学计算,最终得到一套自洽的热力学参数。通过计算与实验结果相比较,所获得的热力学参数能再现可靠的实验数据。The phase equilibria of the Cu-Nb-Si system were investigated via a combination of key equilibrated alloys,thermodynamic modeling and first-principles calculations.Sixteen ternary alloys were prepared to determine the isothermal sections at 600 and 700°C,by means of X-ray diffraction(XRD)and scanning electron microscopy with energy dispersive X-ray spectroscopy(SEM−EDS).The three-and two-phase regions were determined.The existence of ternary compoundτ1(Cu_(4)Nb_(5)Si_(4))was confirmed.The solubilities of Cu in the NbSi_(2) and Nb_(5)Si_(3) phases were measured.Based on the experimental equilibria data from the literature and the present work,a thermodynamic description of the Cu-Nb-Si system was carried out by using the calculation of phase diagrams(CALPHAD)method supported by first-principles calculations.The substitutional model and sublattice model were employed to describe the solution phases and intermediate phases,respectively.A set of self-consistent thermodynamic parameters of the Cu-Nb-Si system were conclusively obtained.Most of the reliable experimental data were reproduced by the present thermodynamic modeling.

关 键 词：Cu-Nb-Si体系 热力学模拟 第一性原理计算 CALPHAD方法 

分 类 号：TG146.11[一般工业技术—材料科学与工程]