钢中渗碳体表面特性及其合金化行为的密度泛函理论研究
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摘要
在碳钢和白口铸铁中，渗碳体相是最重要的碳化物之一，也是最常见的强化相之一。合金元素加入钢中会改变钢的内部组织和结构，对钢的组织稳定性、形变和断裂特性、物理化学性能等均会产生直接影响。合金元素与铁、碳以及其它合金元素原子之间的相互作用是合金内部的相结构和组织变化的基础，而这些元素之间在原子的电子结构、原子大小以及各元素晶体点阵之间的差异是产生这种变化的根源。
本文利用密度泛函理论与方法研究了钢中正交结构渗碳体（θ-Fe3C）表面的结构特征、稳定性以及电子特性，构建了极性的纯净渗碳体（001）表面结构，分析了渗碳体沿某一方向生长时的原子排列顺序及（001）极性面的电子特性，通过合金元素吸附及其置换渗碳体表面原子方法，研究了合金元素进入渗碳体的过程。取得了如下主要研究成果：
构建了钢中渗碳体与铁素体界面位向关系中最为常见的三个纯渗碳体表面（001）、（010）和（100）结构模型，并对其实施了充分弛豫，发现具有最高表面粗糙度及表面定域铁碳结合强度的（001）表面最为稳定，这三个表面能量稳定性的强弱顺序为（001）＞（010）＞（100）。
重构了纯净渗碳体的（001）极性表面，建立了八种不具有宏观偶极距的不同终端的（001）表面并对其表面结构进行充分弛豫后发现，表面弛豫能与表面层碳原子的暴露程度有关，若表面层上没有碳原子则弛豫能较小；表面分割能与在体单胞的分割位置有关，分割线越靠近体单胞的内部，分割能越大即越难分割；从能量角度预测了CFe3-终端面以及CC-Fe3Fe3的极性面较为稳定，即表面层具有C原子的终端面具有更高的表面稳定性。
合金元素Cr和Mn分配到渗碳体相的过程中，对于吸附在渗碳体表面积最大的表面（即（001）表面），Cr原子比Mn原子的吸附能力更强，而且最终Cr原子处于表面层C原子与表面第一和第二原子层的Feg和Fes原子间的五重空位处；当Cr和Mn原子继续渗透进入渗碳体（001）表面层时，Cr原子比Mn原子具有更强的置换表面层Fe原子的能力。
从能量最低的角度预测发现，合金渗碳体Fe2MC（M=Cr/Co/Ni）的表面稳定性强弱顺序均为：（001）＞（010）＞（100），但Fe2MnC的（010）表面稳定性比（100）表面的略低。不同掺杂类型的合金渗碳体表面稳定性强弱顺序依次为：Fe2NiC＞Fe2CoC＞Fe2MnC＞Fe2CrC；Cr/Mn/Co/Ni掺杂的Fe2MC型合金渗碳体的体结构及（001）、（010）和（100）表面均与纯渗碳体的类似，都具有一定程度的磁性，而且在表面晶胞中金属键、共价键和离子键共存，成键方式以共价键为主。
从能量最低的角度预测结果表明，合金渗碳体FeM2C（M=Cr/Mn/Co/Ni）的表面稳定性顺序均为：（001）＞（100）＞（010）。不同掺杂类型的合金渗碳体表面稳定性强弱顺序依次为：FeNi2C＞FeMn2C＞FeCo2C＞FeCr2C；Cr/Mn/Co/Ni掺杂的FeM2C型合金渗碳体的体结构及（001）、（010）和（100）表面也都与纯净渗碳体的类似，均具有一定程度的磁性，而且在表面晶胞中金属键、共价键和离子键共存，成键方式也以共价键为主。
Cementite is one of the most important carbides, and is the most commonstrengthening phase in carbon steels and white cast irons. The addition of alloyingelements will change the internal structures of steels, and then will have a direct impact onthe phase stability, deformation and fracture characteristics, physical and chemicalproperties. The changes of internal structures are originated from the interaction betweenalloying elements and iron, carbon as well as other alloying atoms. Furthermore, thesechanges take root in the differences of electronic structure, size, and crystal lattice ofalloying atoms.
In this thesis, density-functional theory was adopted to research the surface structuralcharacteristics, stability and electronic properties of cementite with orthorhombic structure(θ-Fe3C). By constructing polar (001) surfaces of pure cementite, the atomic arrangementduring cementite growth along some direction was explored, and the electronic propertiesof polar (001) surfaces were calculated. The progress of alloying elements integrating incementite was simulated with the method of cementite surface adsorbing and substitutingalloying elements for cementite surface atoms. The main results obtained are as follows.
Three most common cementite surfaces among the orientation relationships betweencementite and ferrite were cleaved from relaxed pure cementite:(001),(010) and (100)surface. And then the three surface structures were optimized precisely. The calculationresults reveal that the (001) surface with the highest surface roughness and the strongestsurface Fe-C bonding is the most stable, and the surface stability of pure cementitegradually decreases from (001) and (010) to (100).
The polar (001) surface was reconstructed, and then eight kinds of terminatedsurfaces without macroscopic dipole moment were built. The optimization results showthat the relaxation energy of one surface is associated with the exposure level of surfacecarbon atoms, in other words, the surface possesses a low relaxation energy if there is notthe carbon atom exposed in the surface layer. The cleavage energy of one surface is linkedwith the split position in the bulk cell, that is to say, the deeper the position of the segmentation line located at the bulk unit cell is, the higher the cleavage energy of thesurface cleaved from that bulk cell is. Based on the lowest energy principle, the presentstudy predicted that when cementite grows along its [001] crystal orientation: if the initialatom is carbon, cementite will grow in accordance with CFe3-terminal surface structure; ifthe initial atom is iron, cementite will grow in accordance with CC-Fe3Fe3polar surfacestructure.
When the alloying elements Cr and Mn are partitioned to the cementite phase, foradsorbing on the surface of minimal area (the (001) surface), the ability of Cr atom isstronger than that of Mn atom, and Cr atom locates at the5-fold site (one surface C atomand four Fe atoms) after the structure was optimized. When Cr and Mn atoms continue topenetrate the (001) surface layer of cementite, the ability of Cr atom is still stronger thanthat of Mn atom substituting for the surface Fe atom.
Based on the lowest energy principle, the surface stability of alloyed cementiteFe2MC (M=Cr/Mn/Co/Ni) was predicted. The surface stability of Fe2MC (M=Cr/Co/Ni)gradually decreases from (001) and (010) to (100), while the (100) surface of Fe2MnC ismore stable than the (010) surface. The stability (from the strongest to the weakest) ofalloyed cementite surfaces doped with different atoms (Cr/Mn/Co/Ni) follows the order:Fe2NiC>Fe2CoC>Fe2MnC>Fe2CrC. All the bulk phase and surfaces of Fe2MC(M=Cr/Mn/Co/Ni) have magnetic characteristic as those of pure cementite do. Theelectronic structure shows that the bonds of Fe2MC surfaces are mixtures of metallic,covalent and ionic bond, and the covalent bonds are dominant.
The surface stability of FeM2C (M=Cr/Mn/Co/Ni) gradually decreases from (001)and (100) to (010). The stability (from the strongest to the weakest) of alloyed cementitesurfaces doped with different atoms (Cr/Mn/Co/Ni) follows the order:FeNi2C>FeMn2C>FeCo2C>FeCr2C. All the bulk phase and surfaces of FeM2C(M=Cr/Mn/Co/Ni) have magnetic characteristic. The bonds of Fe2MC surfaces are alsomixtures of metallic, covalent and ionic bond, and the covalent bonds are also dominant.
本文利用密度泛函理论与方法研究了钢中正交结构渗碳体（θ-Fe3C）表面的结构特征、稳定性以及电子特性，构建了极性的纯净渗碳体（001）表面结构，分析了渗碳体沿某一方向生长时的原子排列顺序及（001）极性面的电子特性，通过合金元素吸附及其置换渗碳体表面原子方法，研究了合金元素进入渗碳体的过程。取得了如下主要研究成果：
构建了钢中渗碳体与铁素体界面位向关系中最为常见的三个纯渗碳体表面（001）、（010）和（100）结构模型，并对其实施了充分弛豫，发现具有最高表面粗糙度及表面定域铁碳结合强度的（001）表面最为稳定，这三个表面能量稳定性的强弱顺序为（001）＞（010）＞（100）。
重构了纯净渗碳体的（001）极性表面，建立了八种不具有宏观偶极距的不同终端的（001）表面并对其表面结构进行充分弛豫后发现，表面弛豫能与表面层碳原子的暴露程度有关，若表面层上没有碳原子则弛豫能较小；表面分割能与在体单胞的分割位置有关，分割线越靠近体单胞的内部，分割能越大即越难分割；从能量角度预测了CFe3-终端面以及CC-Fe3Fe3的极性面较为稳定，即表面层具有C原子的终端面具有更高的表面稳定性。
合金元素Cr和Mn分配到渗碳体相的过程中，对于吸附在渗碳体表面积最大的表面（即（001）表面），Cr原子比Mn原子的吸附能力更强，而且最终Cr原子处于表面层C原子与表面第一和第二原子层的Feg和Fes原子间的五重空位处；当Cr和Mn原子继续渗透进入渗碳体（001）表面层时，Cr原子比Mn原子具有更强的置换表面层Fe原子的能力。
从能量最低的角度预测发现，合金渗碳体Fe2MC（M=Cr/Co/Ni）的表面稳定性强弱顺序均为：（001）＞（010）＞（100），但Fe2MnC的（010）表面稳定性比（100）表面的略低。不同掺杂类型的合金渗碳体表面稳定性强弱顺序依次为：Fe2NiC＞Fe2CoC＞Fe2MnC＞Fe2CrC；Cr/Mn/Co/Ni掺杂的Fe2MC型合金渗碳体的体结构及（001）、（010）和（100）表面均与纯渗碳体的类似，都具有一定程度的磁性，而且在表面晶胞中金属键、共价键和离子键共存，成键方式以共价键为主。
从能量最低的角度预测结果表明，合金渗碳体FeM2C（M=Cr/Mn/Co/Ni）的表面稳定性顺序均为：（001）＞（100）＞（010）。不同掺杂类型的合金渗碳体表面稳定性强弱顺序依次为：FeNi2C＞FeMn2C＞FeCo2C＞FeCr2C；Cr/Mn/Co/Ni掺杂的FeM2C型合金渗碳体的体结构及（001）、（010）和（100）表面也都与纯净渗碳体的类似，均具有一定程度的磁性，而且在表面晶胞中金属键、共价键和离子键共存，成键方式也以共价键为主。
Cementite is one of the most important carbides, and is the most commonstrengthening phase in carbon steels and white cast irons. The addition of alloyingelements will change the internal structures of steels, and then will have a direct impact onthe phase stability, deformation and fracture characteristics, physical and chemicalproperties. The changes of internal structures are originated from the interaction betweenalloying elements and iron, carbon as well as other alloying atoms. Furthermore, thesechanges take root in the differences of electronic structure, size, and crystal lattice ofalloying atoms.
In this thesis, density-functional theory was adopted to research the surface structuralcharacteristics, stability and electronic properties of cementite with orthorhombic structure(θ-Fe3C). By constructing polar (001) surfaces of pure cementite, the atomic arrangementduring cementite growth along some direction was explored, and the electronic propertiesof polar (001) surfaces were calculated. The progress of alloying elements integrating incementite was simulated with the method of cementite surface adsorbing and substitutingalloying elements for cementite surface atoms. The main results obtained are as follows.
Three most common cementite surfaces among the orientation relationships betweencementite and ferrite were cleaved from relaxed pure cementite:(001),(010) and (100)surface. And then the three surface structures were optimized precisely. The calculationresults reveal that the (001) surface with the highest surface roughness and the strongestsurface Fe-C bonding is the most stable, and the surface stability of pure cementitegradually decreases from (001) and (010) to (100).
The polar (001) surface was reconstructed, and then eight kinds of terminatedsurfaces without macroscopic dipole moment were built. The optimization results showthat the relaxation energy of one surface is associated with the exposure level of surfacecarbon atoms, in other words, the surface possesses a low relaxation energy if there is notthe carbon atom exposed in the surface layer. The cleavage energy of one surface is linkedwith the split position in the bulk cell, that is to say, the deeper the position of the segmentation line located at the bulk unit cell is, the higher the cleavage energy of thesurface cleaved from that bulk cell is. Based on the lowest energy principle, the presentstudy predicted that when cementite grows along its [001] crystal orientation: if the initialatom is carbon, cementite will grow in accordance with CFe3-terminal surface structure; ifthe initial atom is iron, cementite will grow in accordance with CC-Fe3Fe3polar surfacestructure.
When the alloying elements Cr and Mn are partitioned to the cementite phase, foradsorbing on the surface of minimal area (the (001) surface), the ability of Cr atom isstronger than that of Mn atom, and Cr atom locates at the5-fold site (one surface C atomand four Fe atoms) after the structure was optimized. When Cr and Mn atoms continue topenetrate the (001) surface layer of cementite, the ability of Cr atom is still stronger thanthat of Mn atom substituting for the surface Fe atom.
Based on the lowest energy principle, the surface stability of alloyed cementiteFe2MC (M=Cr/Mn/Co/Ni) was predicted. The surface stability of Fe2MC (M=Cr/Co/Ni)gradually decreases from (001) and (010) to (100), while the (100) surface of Fe2MnC ismore stable than the (010) surface. The stability (from the strongest to the weakest) ofalloyed cementite surfaces doped with different atoms (Cr/Mn/Co/Ni) follows the order:Fe2NiC>Fe2CoC>Fe2MnC>Fe2CrC. All the bulk phase and surfaces of Fe2MC(M=Cr/Mn/Co/Ni) have magnetic characteristic as those of pure cementite do. Theelectronic structure shows that the bonds of Fe2MC surfaces are mixtures of metallic,covalent and ionic bond, and the covalent bonds are dominant.
The surface stability of FeM2C (M=Cr/Mn/Co/Ni) gradually decreases from (001)and (100) to (010). The stability (from the strongest to the weakest) of alloyed cementitesurfaces doped with different atoms (Cr/Mn/Co/Ni) follows the order:FeNi2C>FeMn2C>FeCo2C>FeCr2C. All the bulk phase and surfaces of FeM2C(M=Cr/Mn/Co/Ni) have magnetic characteristic. The bonds of Fe2MC surfaces are alsomixtures of metallic, covalent and ionic bond, and the covalent bonds are also dominant.
引文
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