Molecular dynamics simulation of atomic migration and diffusion in composite interface for non-coherent metals
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摘要: 深入探究不锈钢/碳钢金属界面原子扩散行为以及相变的发生发展规律，对于提升金属间冶金结合质量、实现产品性能调控具有重要意义。本文基于分子动力学材料计算方法，建立COMPASS力场下的不锈钢FCC-Fe和碳钢BCC-Fe晶胞模型；在热压缩高温保温和连续压缩两个阶段分别采用NVT和NPT系综，保温温度1423K，压应力分别为2GPa和4GPa；通过研究界面微观结构、均方位移分布、径向分布函数和界面元素分布模拟非共格金属界面结构演变行为。结果表明，在保温阶段，碳钢侧晶体发生BCC-Fe→FCC-Fe相变，空间群由P1向FM-3M的转变过程为无序长程扩散。在加载200ps弛豫结束时刻，不锈钢与碳钢侧原子相互嵌入，形成统一的面心立方晶体；且随着压力增加，界面结构以最密排的(111)晶面为单位产生大量的滑移和错排，两组元原子能够发生有效的扩散迁移。Abstract: Pointing to the diffusion behavior of atom and the law of phase transition in metal interface for stainless steel and carbon steel, a further research is of great significance for improving the quality of metallurgical bonding and realizing the property regulation of product. In this paper, based on the kind of material calculation method of molecular dynamics, cell models including carbon steel BCC-Fe and stainless steel FCC-Fe were established apart under COMPASS force field. And NVT and NPT systems were also employed in the two different stages of high-temperature insulation with the temperature of 1423K and continuous compression with the stress of 2 GPa and 4 GPa, respectively. On this base, the change behavior of non-congruent metal interface was simulated through the indicators of interfacial microstructure, the mean-squared displacement distribution, the radial displacement function and the interface elemental distribution. The results show that the phase transition of BCC-Fe→FCC-Fe happens to occur in the carbon steel side during the high-temperature insulation stage, accompaning the space transition of P1→FM-3M in a disordered and long-range diffusion process. During the loading relaxation stage of 200ps, the boundary atoms are embedded in each other until the inferface forms a unified face-centered cubic crystal. With the increase of pressure, the interface structure produces a large number of slips and misalignments along the most densely-rowed crystal face of (111), and the two groups of atoms could success an effective diffusion and migration.
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图 1 晶胞三维模型：(a) FCC-Fe；(b) BCC-Fe
Figure 1. Three-dimensional modeling of cell structures: (a) FCC-Fe; (b) BCC-Fe
图 2 FeCrNi/Fe模型的初始构型：(a)左视图；(b)主视图
Figure 2. Initial configuration of FeCrNi/Fe: (a) Left view; (b) Front view
图 3 高温热压缩工艺及系综示意图：(a)高温热压缩工艺；(b)NVT和NPT系综
Figure 3. Schematic diagram of thermal compression process and NVT and NPT systems: (a) Thermal compression process; (b) NVT and NPT systems
图 4 不同阶段304/Q235界面结构模型：(a) 0 ps；(b) 100 ps；(c) 2 GPa, 200 ps；(d) 4 GPa, 200 ps；(e) 100 ps, 两侧；(f) 2 GPa, 200 ps, 两侧；(g) 4 GPa, 200 ps, 两侧
Figure 4. Models of 304/Q235 interface structure in different stages (a) 0 ps (b) 100 ps (c) 2 GPa, 200 ps (d) 4 GPa, 200 ps (e) 100 ps, two sdes (f) 2 GPa, 200 ps, two sdes (g) 4 GPa, 200 ps, two sdes
图 5 304/Q235界面各原子均方位移曲线图：(a)NVT系综；(b)NPT系综, 2 GPa；(c) NPT系综, 4 GPa
Figure 5. MSD of different atoms in 304/Q235 inteface: (a)NVT ensemble; (b)NPT system, 2 GPa; (c)NPT system, 4 GPa
图 6 NPT系综2 GPa下的304/Q235界面结构演变：(a)150 ps；(b)170 ps；(c)190 ps
Figure 6. Interfacial structural evolution of 304/Q235 at 2 GPa in NPT system: (a)150 ps; (b)170 ps; (c)190 ps
图 7 热压缩实验中各基材厚度的变化
Figure 7. Thickness variation of each metal during thermal compression experiments
图 8 不同阶段径向分布函数：(a)碳钢侧；(b)不锈钢侧；(c)结合界面
Figure 8. Radial distribution function in different stages: (a) Side of carbon steel; (b) Side of stainless steel; (c) Interface
图 9 304/Q235界面元素浓度分布仿真曲线：(a) NPT系综, 2 GPa, 200 ps；(b) NPT系综,4 GPa, 200 ps
Figure 9. Simulation curves of elemental concentration distribution in 304/Q235 interface: (a) NPT system, 2 GPa, 200 ps; (b) NPT system, 4 GPa, 200 ps
图 10 304/Q235界面元素扩散分布实验结果：(a) 20%；(b) 35%；(c) 55%
Figure 10. Experiment results of elemental diffusion in 304/Q235 interface: (a) 20%; (b) 35%; (c) 55%
图 11 1150℃下不同变形量对304/Q235界面元素扩散距离的影响
Figure 11. Effect of different deformation degree on the diffusion distance of 304/Q235 interface elements at 1150℃
表 1 基体晶胞的基本参数
Table 1. Basic parameters of the unit cell
Atom Group name Lattice constant/nm FCC-Fe FM-3 M a=b=c=0.3582 BCC-Fe P1 a=b=c=0.2859 
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