电焊机2024，Vol.54Issue(8)：36-43,8.DOI:10.7512/j.issn.1001-2303.2024.08.05
Fe/W扩散焊界面原子扩散行为分子动力学模拟
Molecular Dynamics Simulation of Atomic Diffusion Behavior at Fe/W Interface
摘要
Abstract
To investigate the effect of process parameters on the atomic diffusion behavior at the Fe/W interface,a low index crystal plane Fe(100)/W(100)interface structure model was established.Molecular dynamics(MD)method was used to simulate atomic diffusion at the Fe/W interface at 1 123～1 323 K,and the specific diffusion situation was observed and the diffusion coefficient was calculated.Results indicate that there is a significant asymmetric diffusion phenomenon at the Fe/W interface,mainly due to the diffusion of W atoms into Fe atoms,and the longer the simulation time,the more obvious this phenomenon becomes.The radial distribution function(RDF)indicates that the ordering degree on the Fe side is higher than that on the W side.According to the mean square displacement(MSD)curve fitting,the diffusion coefficient and diffusion activation energy were obtained.At temperatures of 1 123～1 323 K,the diffusion activation energies of Fe and W at the Fe/W interface were 1.326 and 0.841 56 eV,respectively.The absolute value of the diffusion potential energy of W atom in Fe crystal is lower,making it easier to break through the energy barrier.The increasing of diffusion temperature and pressure can effectively increase the thickness of the interface diffusion layer.Increasing roughness of the interface to some extent is beneficial for increasing the thickness of the diffusion layer,but it also affects the interface closure.The basic data of diffu-sion coefficient can provide a theoretical basis for the microstructure control of diffusion bonding interface between low acti-vation steel and tungsten facing the first wall material in actual industrial production.关键词
Fe/W/原子扩散/分子动力学/扩散激活能/扩散层厚度Key words
Fe/W/atomic diffusion/molecular dynamics/diffuse activation energy/thickness of diffusion layer分类
矿业与冶金引用本文复制引用
宋奎晶,韦勇,张铭雨,王婷婷,王静雨,钟志宏..Fe/W扩散焊界面原子扩散行为分子动力学模拟[J].电焊机,2024,54(8):36-43,8.基金项目
国家重点研究开发计划项目(2019YFE03100400) （2019YFE03100400）
国家自然科学基金项目(51905143) （51905143）
安徽省自然科学基金项目(2208085ME134) （2208085ME134）
