Molecular Dynamics Simulation of Atomic Diffusion Behavior at Fe/W Interface

SONG Kuijing; WEI Yong; ZHANG Mingyu; WANG Tingting; WANG Jingyu; ZHONG Zhihong

doi:10.7512/j.issn.1001-2303.2024.08.05

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Molecular Dynamics Simulation of Atomic Diffusion Behavior at Fe/W Interface
Vol. 54, Issue 8, Pages: 36-44(2024)
Received：18 June 2024，

Published：25 August 2024
DOI： 10.7512/j.issn.1001-2303.2024.08.05
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宋奎晶，韦勇，张铭雨，等.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）：36-44. DOI： 10.7512/j.issn.1001-2303.2024.08.05.

SONG Kuijing, WEI Yong, ZHANG Mingyu, et al.Molecular Dynamics Simulation of Atomic Diffusion Behavior at Fe/W Interface[J].Electric Welding Machine, 2024, 54(8): 36-44. DOI： 10.7512/j.issn.1001-2303.2024.08.05.

摘要

为研究扩散焊工艺参数对Fe/W界面原子扩散行为的影响，建立了Fe（100）/W（100）界面结构模型。采用分子动力学（MD）方法模拟了1 123~1 323 K下Fe/W界面处原子扩散，观察具体扩散情况并计算扩散系数。结果表明：Fe/W界面呈现明显的非对称扩散现象，主要为W原子向Fe原子中扩散，且模拟时间越长该现象越明显。径向分布函数（RDF）说明Fe侧原子整体排列有序度高于W侧。根据原子均方位移（MSD）曲线拟合得出原子扩散系数和扩散激活能，在1 123~1 323 K温度下，Fe、W原子在Fe/W界面的扩散激活能分别为1.326 eV和0.841 56 eV，W原子在Fe 晶格中扩散势能低于Fe原子在W晶格中扩散势能，更容易突破能垒发生扩散。扩散温度和压力升高可有效提升界面扩散层厚度。一定程度上提高界面粗糙度有利于界面扩散层厚度增长，但粗糙度过大也会影响界面焊合。扩散系数基础数据可为实际工业生产中低活化钢与面向第一壁材料钨的扩散连接界面组织调控提供理论依据。

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 diffusion coefficient can provide a theoretical basis for the microstructure control of diffusion bonding interface between low activation steel and tungsten facing the first wall material in actual industrial production.

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Keywords

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