摘要
渗碳、渗氮和氮碳共渗是常见的铁基合金表面强化工艺。引入碳（氮）原子后，材料表面的机械性能显著提高。在以上化学热处理过程中，添加稀土元素，能够减少处理时间，增加改性层厚度，改善表面层组织结构和性能。本文针对C N(La)共渗层中溶质原子的行为及其相互作用的研究较少并且不够深入的问题，采用第一性原理计算和分子动力学方法，展开了相关的基础理论研究，包括：无其它合金元素存在时，纯铁渗碳（氮）后，渗层中碳（氮）原子的行为；有合金元素存在时，钢渗碳（氮）后，渗层中碳（氮）原子与合金元素以及空位之间的相互作用；引入稀土元素（以镧原子为例）后，镧与其它溶质原子之间的相互作用；拟合第一性原理数据，构建铁氮势函数，对氮原子扩散进行分子动力学模拟。
174PH钢500°C等离子体氮碳共渗4h后，无稀土添加的共渗层厚度为58.6μm，添加稀土后的共渗层厚度为66.3μm，共渗层增厚13.1%。共渗层300nm深度处镧原子3d电子的高分辨X射线光电子谱显示镧原子以原子态的形式存在。
在体心立方结构铁中，碳（氮）原子优先占据八面体间隙位置，与最近邻铁原子成较弱的共价键，铁碳共价键强于铁氮共价键，近邻铁原子的态密度出现杂化峰，碳（氮）原子得电子，近邻铁原子失电子。两个间隙原子（C C、C N和N N）之间相互排斥，随着距离的增大排斥力减小。两个碳原子之间的排斥力最小，两个氮原子之间的排斥力最大，碳氮原子之间的排斥力介于中间。碳（氮）原子和空位之间相互吸引，碳（氮）原子优先占据与空位位置最近邻的八面体间隙位置。一个空位最多吸引三个碳原子，或两个氮原子，或一个碳原子和一个氮原子。碳（氮）原子与110方向自间隙原子相互排斥。
外来间隙原子（碳和氮）与外来置换原子（铝、硅、钛、钒、铬、锰、钴、镍、铜、铌和钼）之间相互排斥，排斥力随着距离的增加而减小，并逐渐趋向于零。置换原子与空位之间、以及间隙原子、置换原子和空位三者之间相互吸引。在空位附近，有利于碳（氮）原子和合金元素的聚集，进而形成碳（氮）化物，为合金碳（氮）化物形成的空位机制。
当体心立方结构铁中只有一个置换式合金元素时，镧原子与其它置换原子之间存在巨大地差异，镧原子的置换能和弛豫和均为很大的正值。与碳（氮）原子之间的排斥力，镧原子显著大于其它置换原子。镧原子与铜原子之间相互吸引，与钴和镍原子之间的作用力接近零，与铝、硅、钛、钒、铬、锰、铌和钼原子之间相互排斥。与镧原子近邻时，所有其它置换原子的态密度曲线上出现杂化峰，是与镧原子的5p电子相互作用的结果。引入镧原子，且与碳（氮）原子第一和第二时，铁碳（氮）键集居数增加，共价键强度增加。
采用嵌入原子方法构建了铁氮多体势。势函数的参数是通过拟合第一性原理数据来确定的，这些数据包括能量（溶解能和相互作用能）、氮原子和其它点缺陷之间的构形，以及氮原子附近铁原子的弛豫等。这一势函数成功地再现了氮原子在体心立方结构铁中的物理性质以及铁氮化合物γ′Fe4N和ε Fe2N的物理性质。应用Fe N势函数预测了氮原子在面心立方结构铁中的物理性质：八面体间隙位置为氮原子的稳定位置；氮原子和空位第一近邻时，相互吸引，能够形成稳定的构形；氮原子和自间隙原子之间同样能够形成稳定的构形；两个氮原子之间相互排斥；两个氮原子和一个空位之间相互吸引。
基于铁氮多体势，采用分子动力学方法模拟了氮原子在体心立方结构铁中的扩散，能够更加直观地看到氮原子在不同的八面体间隙位置上振动和迁移。拟合Arrhenius方程，得到了氮原子的扩散常数和扩散激活能，与实验结果基本一致。
Carburizing, nitriding and nitrocarburizing are important methods tostrengthen the surface of iron based alloys. The introduction of C and N atomsenhances mechanical properties of the modified layers. Rare earth (RE) additionduring the processes of these thermochemical treatments reduces the processingduration, increases the thickness of the modified layer, and improves the surfacemechanical properties and microstructures. In the present work, first principlescalculations and molecular dynamics simulations are carried out to study thephysical fundamentals of rare earth thermochemical treatments. Our investigationsinclude four aspects as follows. The first is the behaviors of C (or N) atoms in Fewithout considerations of other alloying elements. The second is the interactions ofC (or N) atoms with other alloying elements and vacancy in nitrocarburized layersof steels. The third is the interactions of La with other solute atoms in rare earthnitrocarburized layers. The fourth is Fe N potential and the molecular dynamicssimulations of N diffusion.
A modified layer with the thickness of58.6μm on174PH steel is obtained byplasma nitrocarburizing at500°C for4h. After the addition of rare earth elements,the thickness becomes66.3μm, and increases13.1%. High-resolution XPSspectrum of La3d at the depth of300nm indicates that lanthanum atoms exist inLa0+state.
A C (or N) atom prefers to occupy an octahedral interstitial site in bcc Fe.Weak covalent bonds are formed between C (or N) atom and its neighbor Fe atoms.The strength of Fe C is higher than that of Fe N. There are some hybridizations inthe DoSs (Density of States) of the Fe atoms neighboring to C (or N) atoms. C (orN) atoms gain electrons, its neighbor Fe atoms lose electrons. Two foreigninterstitial atoms (FIAs, i.e. C or N) repel each other. As the distance between twoFIAs increases, the repulsion tends to decrease. C C interactions are the leastrepulsive, N N interactions are the most repulsive, and C N interactions just liebetween of them. During the processes of thermochemical treatments, the drivingforce of C (or N) atoms diffusion originates from the repulsions between two FIAs.A C (or N) atom and a vacancy attract each other. A C (or N) atom prefers tooccupy the first nearest neighbor octahedral interstitial sites of a vacancy. Avacancy can attract only three C atoms, or two N atoms, or a C atom and a N atom.A C (or N) atom and110self interstitial atoms (SIAs) repel each other.
A FIA and a foreign substitutional atom (FSA, i.e. Al, Si, Ti, V, Cr, Mn, Co, Ni,Cu, Nb and Mo) repel each other. As the FIA FSA distance increases, the repulsion decreases and tends to zero. After the introduction of a vacancy, attractiveinteractions are formed between a FSA and a vacancy, and between a FIA, a FSAand a vacancy. C (or N) atoms and FSAs prefer to accumulate around vacancies,and form clusters. These clusters will grow up and form FSA carbides and nitrides.This is the vacancy induced formation mechanism of carbides and nitrides.
When a single FSA stays in bcc Fe, the difference between La and other FSAsis great. Big positive values are obtained for the substitution energy of a La atom inbcc Fe and the sum of the Fe atoms' relaxations around La atom. The repulsion ofLa atoms with C (or N) atoms is obviously greater than other FSAs. The interactionis attractive for La Cu, close to zero for La Co/Ni, and repulsive for La FSA (theFSA is Al, Si, Ti, V, Cr, Mn, Nb or Mo), respectively. The DoSs of all FSAsneighboring to La present a hybridization because of the interaction of La atomwith another FSA. The bond populations of C (or N) atoms (first or second nearestneighboring to La) and its neighbor Fe atoms increase, which enhances the strengthof the covalent bonds.
Based on embedded atom method, a many-body potential for N in Fe isdeveloped. The potential parameters are determined by fitting to first principlesdata, which includes energetics (solvation and interaction energies), configurationsof a N atom with other point defects, and relaxations of Fe atoms close to N atom.This potential successfully reproduces the physical properties of N atoms in bcc Fe,γ′Fe4N and ε Fe_2N. The physical properties of N atoms in fcc Fe are predictedbased on our developed Fe N potential as follows. Octahedral sites are also thepreferred position of N atoms. When a N atom and a vacancy are the first nearestneighbors, they are attractive and form a stable configuration. A N atom with SIAs,and a vacancy with two N atoms also attract each other. Two N atoms lie as faraway from one another as possible.
Based on the Fe N potential, the diffusion of N atoms in bcc Fe is simulatedby molecular dynamic methods. The vibrations and migrations of a N atom ondifferent octahedral interstitial sites are vividly observed. By fitting to theArrhenius equation, the N atoms diffusion constant and activation energy areobtained and in agreement with experimental data.
引文
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