奥氏体不锈钢低温稀土氮碳共渗层相结构及其性质研究
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摘要
奥氏体不锈钢表面改性是表面工程领域中的研究热点之一。奥氏体不锈钢低温化学热处理可获得无铬化物析出的单相改性层，使材料表面兼具优异的耐磨性和耐蚀性。提高处理温度或延长处理时间时，改性层中会析出Cr的化合物，导致了材料表面耐蚀性的下降。当前工艺技术很难制备较厚的单相改性层。单相层的相结构为间隙超饱和的膨胀奥氏体，也称为S相。S相的优异性能得到了广泛的研究，但其晶体学和形成机制仍未获得解决。本论文将低温稀土氮碳共渗技术应用于奥氏体不锈钢AISI304和AISI316的表面改性，以期利用稀土元素的催渗和微合金化作用提高改性层的厚度和改善韧性。利用第一性原理计算的方法对γ-Fe中合金原子的交互作用进行了研究，进而从原子和电子尺度对S相的晶体结构和形成机制进行表征；同时对共渗层中析出相的晶体结构，稳定性，弹性和电子性质等进行了研究，以揭示析出相对改性层性能的影响。
AISI304和AISI316钢在430C和460C稀土氮碳共渗时，较佳的稀土添加量分别为0.05L/min和0.1L/min，稀土添加提高了氮碳共渗的速度。430C稀土氮碳共渗动力学中，共渗层厚度随时间延长而增厚；相同共渗工艺条件下，AISI304钢比AISI316钢的共渗层厚，且渗层中析出相更多；短时间共渗（≤8h），共渗层为单一SN相（含N的S相）；延长处理时间，共渗层中CrN析出，发生了SN相向ε-Fe2-3N和γ′-Fe4N的转变。低温稀土氮碳共渗后，渗层显微硬度较基体提高4倍以上，最高可达1790HV；磨损机制由未处理态的严重粘着磨损、磨粒磨损和氧化磨损转变为轻微的粘着磨损和氧化疲劳磨损，磨损失重显著降低，耐磨性能提高。AISI316钢430C稀土氮碳共渗8h后，自腐蚀电位由未处理态的-143mv提高至-28mv，且钝化区扩大，耐蚀性提高。
在微氮稀土渗碳中：增加乙醇流量可以获得更厚的渗层和减少渗层内的CrN析出；提高共渗温度或延长处理时间均诱发了共渗层内的马氏体相变和CrN析出；稀土的添加可以起到催渗的效果，但也加速了渗层内的马氏体相变和CrN析出。AISI316钢的460oC共渗层的相结构为S相，少量α′-Fe和CrN，显微组织为纳米级的条状晶粒。AISI304钢的共渗层分为两层：外层的马氏体相变层和里层的SC相（含C的S相）层。马氏体相变机制为应力诱发马氏体转变，S相分解为MX相和α′，S→α′+MX。应力来源为SC相内间隙原子的超饱和固溶和SC相与类MX相的晶格错配。
在γ-Fe中，金属原子对Cr-Cr、Mo-Mo、Ti-Ti和Cr-Mo的第二近邻构型为最稳定分布，Cr-Ni的第一近邻构型为最稳定分布，Ni-Ni和Mn-Mn倾向于随机分布。间隙原子N-N、C-C和N-C的交互作用是浓度相关的：间隙原子浓度为20.wt%时，第二近邻构型为最稳定的分布方式；间隙原子浓度为11.1wt%时，原子间距离增加时交互作用由排斥变为吸引；在间隙原子浓度为5.9wt%，N-N的第一和第二近邻构型分别为强的和弱的排斥作用，而C-C第一和第二近邻构型分别为弱的和强的排斥作用，N-C之间均为强的排斥作用。在γ-Fe中，Cr、Mo和Ni与第一近邻的N或C之间均为排斥作用；Mn对第一近邻的N/C具有吸引作用；Ti对第一近邻的N为吸引作用，与第一近邻C为排除作用。
SN相不具有理想的晶体结构，晶格中金属原子保持了准面心立方结构，N占据了Cr，Mo等原子的最近邻八面体间隙并形成短程有序。SN相是由于在低温条件下，合金元素的扩散被抑制，N扩散进入奥氏体的晶格中占据稳定或亚稳占位而形成的间隙超饱和的固溶体。N在不同间隙的占据稳定性的差异导致了N的化学势的不同，进而为N的扩散提供了驱动力。在SN相的生长过程中：N的稳定占位形成了SN相；亚稳占位和不稳定占位是N的扩散通道；SN层的生长需要界面位置N的堆积，且受N的反应扩散控制。
SC相也不具有理想的晶体结构，金属原子为准面心立方结构，C占据部分完全由Fe构成八面体间隙，而不易于占据合金原子的最近邻间隙，而形成短程有序。在SC相和奥氏体不锈钢的晶格中，C在不同间隙位置的占位稳定性的不同导致了C的化学势差异，提供了C的扩散驱动力。与奥氏体不锈钢相比，C在SC相中有更高的扩散速率，形成了高C浓度的SC相层。在奥氏体不锈钢中，C的更高的占位稳定性导致了SC相中C向奥氏体不锈钢中的扩散和SC相层的生长。SC相层的生长受C的纯扩散控制。
氮化物稳定性排序为：η-Fe2N>ε-Fe2N>ζ-Fe2N>ε-Fe3N>γ′-Fe4N>ZB-FeN> α"-Fe16N2>RS-FeN。密排六方ε-Fe6CxNy相中，间隙原子之间为排斥作用。间隙原子的稳定排布方式，增强了p-d杂化强度，降低了费米面附件的态密度，提高了ε-Fe6CxNy相的剪切模量。CrN中部分Cr原子可以被Fe、Mo、Ni、Mn、Ti等取代，形成稳定的三元合金Cr0.75Me0.25N；在Cr2N的晶格中，N原子优先占据1a和2d阵点，其次是2c阵点，最后是1b位置；N原子的稳定占位方式使得Cr2N具有更高的弹性模量和剪切模量。
Surface modification of austenite stainless steel has been one of the hot points in the surface engineer field. By low temperature thermochemical technology, a single phase layer without Cr compounds precipitation can be produced on the surface of austenite stainless steel, which provides the surface with the excellent wear and corrosion resistance. The phase structure of the single phase layer is the expanded austenite with interstitial supersaturation, which is also called S phase. The thickness of the single phase layer is limited due to the inevitable precipitation of Cr compounds when increasing the treatment temperature or prolonging the treatment time. Meanwhile, the crystal structure and formation mechanism of S phase are also problems that need to be solved. In this study, the low temperature rare earth (RE) nitrocarburizing is adopted to improve the surface properties of AISI304and AISI316steel, by which the thicker layer and good ductile are expected by the catalytic action and microalloying effects of RE elements. By first principles calculations, the interactions of alloy elements in γ-Fe are studied, and then the crystal structure and formation mechanism of S phase are characterized. The crystal structures, stability, elastic and electronic properties of the precipitation phases are also investigated.
For AISI304and AISI316steels, the better RE addition are0.05and0.1L/min for430C和460C, respectively. The RE addition accelerates the nitrocarburizing process. The results of kinetic of RE nitrocarburizing at430C indicates that the modified layer increases with the prolonging treatment time; For AISI304steel, under the same condition, a thicker layer with more precipitations is obtained than that of AISI316steel; When the treatment time is shot (≤8h), a single phase layer of SN phase (N expanded S phase) is obtained; Prolonging the treatment time, CrN precipitates in the layer and the SN phase will transfer into ε-Fe2-3N and γ′-Fe4N. After RE nitrocarburizing, the surface hardness reaches to1790HV, which presents about four times promotion. After RE nitrocarburizing, the wear mechanismes change from the serve adhesive wear, abrasive wear and oxidative wear for the untreated steel to the slight abrasive wear, oxidative wear and fatigue wear for the treated steel. The wear loss is also decreased and the wear resistance is improved. By nitrocarburizing for8h at430C, the wear resistance gets promotion, indicating by the increasing corrosion potential from-143mv to28mv and the expanded passivation area.
During the RE carburizing with micro C, the increase of ethanol flow could thicken the modified layer and surpress the CrN precipitation. Increasing the treatment time or prolonging the treatment time induces the martenite transformation and CrN precipitation. The RE addition accelerate the penetration, but also promote the martenite transformation and CrN precipitation. The phase structure of nitrocarburizing layer of AISI316steel compose of S phase, a little α′-Fe and CrN, while the microstructure is nanoscale lath grain. There are two sublayers for the nitrocarburizing AISI304steel: the outer martenite transmfornation layer and the inner SC phase. The mechanism of martenite transformation is stress induced martenite transformation and the S phase decomposes into MX phase and α′，S→α′+MX. The stress originates from the C supersaturation of SC phase and the mismatch between the SC and MX phases.
In the γ-Fe, Cr-Cr，Mo-Mo，Ti-Ti and Cr-Mo pairs configuring as the second nearest neighbourhood is the most stable distributions, while the Cr-Ni pair prefers to configuring as the first nearest nerbourhood. For Ni-Ni and Mn-Mn, there are few differences between the several configurations. The interactions between N-N, C-C and N-C pairs are concentration dependence. When the interstitial concentration is20.wt%, the second nearest neighbourhood is the most stable distribution. with a concentration of11.1wt%, the interaction changes from repulsion to attraction when the distance between the atom pair becomes further and further. When the concentration is5.9wt%, the N-N pair presents weak and strong repulsion for the first and second nearest configuration, respectively, while the C-C shows strong and weak repulsion for the the first and second nearest configuration, respectively. The N-C pair exhibits strong repulsion effect. In the γ-Fe, Cr, Mo and Ni atoms will repel the first nearest interstitial atoms, while Mn atoms will appeal the nearest interstitial atom. The Ti atom will attract N and repel C in the first nearest octahedron interstitial.
SN phase possesses non-ideal periodic crystal structure, where the metallic atoms stay in the quasi face center cubic cell and N atoms occupy the octahedral interstices nearest to Cr and Mo atoms and exist in short-range order. At relative low temperature, the mobility of metallic atoms is suppressed] and N atoms diffuse into austenite crystals and occupy stable or metastable interstitials, and the interstitial supersaturation solid solution, SN phase, forms. The stability discrepancies of N occupying kinds of interstices cause the different chemical potentials for N atoms which provide the drive force for N diffusion。During the growth of SN phase, stable occupations of N atoms cause the SN phase formation， while the metastable or unstable occupations presents as the diffusion path. The growth of SN phase layer needs the N accumulation at the interface between SN layer and matrix. The growth of SC layer is controlled by N reaction diffusion.
SC phase possesses non-ideal periodic crystal structure, where the metallic atoms keep the quasi face center cubic cell and C atoms site at the octahedral interstices formed by Fe atoms and hardly locate at the interstices nearest to the alloy atoms. The differences of chemical potential of C atoms will be caused by the different occupation of C atoms in austenite stainless steels and SC phase, which will offer the drive force for C diffusion. C atoms have fast diffusion rate in SC phase than in austenite stainless steels, and then the SC phase layer with high C concentration forms. The more stable occupation of C in austenite stainless steels leads to the C diffusing into the matrix and growth of the SC layer. The growth of SC layer is controlled by C diffusion.
The stability of iron nitrides can be sequenced as: η-Fe2N>ε-Fe2N>ζ-Fe2N>ε-Fe3N>γ′-Fe4N>ZB-FeN>α"-Fe16N2>RS-FeN. In the hexagonal close packed ε-Fe6CxNy, the interaction between the interstitial atoms is repulsion effect. The stable configuration of interstitial atoms enhances the p-d hybridization and reduces the states at the Fermi level, thus the ε-Fe6CxNy phase gets improved shear modulus. The Cr atoms in CrN can be substituted by other alloy elements, forming stable ternary compounds. In the Cr2N crystal, the N prefers to occupy the1a and2d sites, and then the2c site, finally is the1b site. The stable distribution of N atoms promotes the bulk modulus and shear modulus of Cr2N.
AISI304和AISI316钢在430C和460C稀土氮碳共渗时，较佳的稀土添加量分别为0.05L/min和0.1L/min，稀土添加提高了氮碳共渗的速度。430C稀土氮碳共渗动力学中，共渗层厚度随时间延长而增厚；相同共渗工艺条件下，AISI304钢比AISI316钢的共渗层厚，且渗层中析出相更多；短时间共渗（≤8h），共渗层为单一SN相（含N的S相）；延长处理时间，共渗层中CrN析出，发生了SN相向ε-Fe2-3N和γ′-Fe4N的转变。低温稀土氮碳共渗后，渗层显微硬度较基体提高4倍以上，最高可达1790HV；磨损机制由未处理态的严重粘着磨损、磨粒磨损和氧化磨损转变为轻微的粘着磨损和氧化疲劳磨损，磨损失重显著降低，耐磨性能提高。AISI316钢430C稀土氮碳共渗8h后，自腐蚀电位由未处理态的-143mv提高至-28mv，且钝化区扩大，耐蚀性提高。
在微氮稀土渗碳中：增加乙醇流量可以获得更厚的渗层和减少渗层内的CrN析出；提高共渗温度或延长处理时间均诱发了共渗层内的马氏体相变和CrN析出；稀土的添加可以起到催渗的效果，但也加速了渗层内的马氏体相变和CrN析出。AISI316钢的460oC共渗层的相结构为S相，少量α′-Fe和CrN，显微组织为纳米级的条状晶粒。AISI304钢的共渗层分为两层：外层的马氏体相变层和里层的SC相（含C的S相）层。马氏体相变机制为应力诱发马氏体转变，S相分解为MX相和α′，S→α′+MX。应力来源为SC相内间隙原子的超饱和固溶和SC相与类MX相的晶格错配。
在γ-Fe中，金属原子对Cr-Cr、Mo-Mo、Ti-Ti和Cr-Mo的第二近邻构型为最稳定分布，Cr-Ni的第一近邻构型为最稳定分布，Ni-Ni和Mn-Mn倾向于随机分布。间隙原子N-N、C-C和N-C的交互作用是浓度相关的：间隙原子浓度为20.wt%时，第二近邻构型为最稳定的分布方式；间隙原子浓度为11.1wt%时，原子间距离增加时交互作用由排斥变为吸引；在间隙原子浓度为5.9wt%，N-N的第一和第二近邻构型分别为强的和弱的排斥作用，而C-C第一和第二近邻构型分别为弱的和强的排斥作用，N-C之间均为强的排斥作用。在γ-Fe中，Cr、Mo和Ni与第一近邻的N或C之间均为排斥作用；Mn对第一近邻的N/C具有吸引作用；Ti对第一近邻的N为吸引作用，与第一近邻C为排除作用。
SN相不具有理想的晶体结构，晶格中金属原子保持了准面心立方结构，N占据了Cr，Mo等原子的最近邻八面体间隙并形成短程有序。SN相是由于在低温条件下，合金元素的扩散被抑制，N扩散进入奥氏体的晶格中占据稳定或亚稳占位而形成的间隙超饱和的固溶体。N在不同间隙的占据稳定性的差异导致了N的化学势的不同，进而为N的扩散提供了驱动力。在SN相的生长过程中：N的稳定占位形成了SN相；亚稳占位和不稳定占位是N的扩散通道；SN层的生长需要界面位置N的堆积，且受N的反应扩散控制。
SC相也不具有理想的晶体结构，金属原子为准面心立方结构，C占据部分完全由Fe构成八面体间隙，而不易于占据合金原子的最近邻间隙，而形成短程有序。在SC相和奥氏体不锈钢的晶格中，C在不同间隙位置的占位稳定性的不同导致了C的化学势差异，提供了C的扩散驱动力。与奥氏体不锈钢相比，C在SC相中有更高的扩散速率，形成了高C浓度的SC相层。在奥氏体不锈钢中，C的更高的占位稳定性导致了SC相中C向奥氏体不锈钢中的扩散和SC相层的生长。SC相层的生长受C的纯扩散控制。
氮化物稳定性排序为：η-Fe2N>ε-Fe2N>ζ-Fe2N>ε-Fe3N>γ′-Fe4N>ZB-FeN> α"-Fe16N2>RS-FeN。密排六方ε-Fe6CxNy相中，间隙原子之间为排斥作用。间隙原子的稳定排布方式，增强了p-d杂化强度，降低了费米面附件的态密度，提高了ε-Fe6CxNy相的剪切模量。CrN中部分Cr原子可以被Fe、Mo、Ni、Mn、Ti等取代，形成稳定的三元合金Cr0.75Me0.25N；在Cr2N的晶格中，N原子优先占据1a和2d阵点，其次是2c阵点，最后是1b位置；N原子的稳定占位方式使得Cr2N具有更高的弹性模量和剪切模量。
Surface modification of austenite stainless steel has been one of the hot points in the surface engineer field. By low temperature thermochemical technology, a single phase layer without Cr compounds precipitation can be produced on the surface of austenite stainless steel, which provides the surface with the excellent wear and corrosion resistance. The phase structure of the single phase layer is the expanded austenite with interstitial supersaturation, which is also called S phase. The thickness of the single phase layer is limited due to the inevitable precipitation of Cr compounds when increasing the treatment temperature or prolonging the treatment time. Meanwhile, the crystal structure and formation mechanism of S phase are also problems that need to be solved. In this study, the low temperature rare earth (RE) nitrocarburizing is adopted to improve the surface properties of AISI304and AISI316steel, by which the thicker layer and good ductile are expected by the catalytic action and microalloying effects of RE elements. By first principles calculations, the interactions of alloy elements in γ-Fe are studied, and then the crystal structure and formation mechanism of S phase are characterized. The crystal structures, stability, elastic and electronic properties of the precipitation phases are also investigated.
For AISI304and AISI316steels, the better RE addition are0.05and0.1L/min for430C和460C, respectively. The RE addition accelerates the nitrocarburizing process. The results of kinetic of RE nitrocarburizing at430C indicates that the modified layer increases with the prolonging treatment time; For AISI304steel, under the same condition, a thicker layer with more precipitations is obtained than that of AISI316steel; When the treatment time is shot (≤8h), a single phase layer of SN phase (N expanded S phase) is obtained; Prolonging the treatment time, CrN precipitates in the layer and the SN phase will transfer into ε-Fe2-3N and γ′-Fe4N. After RE nitrocarburizing, the surface hardness reaches to1790HV, which presents about four times promotion. After RE nitrocarburizing, the wear mechanismes change from the serve adhesive wear, abrasive wear and oxidative wear for the untreated steel to the slight abrasive wear, oxidative wear and fatigue wear for the treated steel. The wear loss is also decreased and the wear resistance is improved. By nitrocarburizing for8h at430C, the wear resistance gets promotion, indicating by the increasing corrosion potential from-143mv to28mv and the expanded passivation area.
During the RE carburizing with micro C, the increase of ethanol flow could thicken the modified layer and surpress the CrN precipitation. Increasing the treatment time or prolonging the treatment time induces the martenite transformation and CrN precipitation. The RE addition accelerate the penetration, but also promote the martenite transformation and CrN precipitation. The phase structure of nitrocarburizing layer of AISI316steel compose of S phase, a little α′-Fe and CrN, while the microstructure is nanoscale lath grain. There are two sublayers for the nitrocarburizing AISI304steel: the outer martenite transmfornation layer and the inner SC phase. The mechanism of martenite transformation is stress induced martenite transformation and the S phase decomposes into MX phase and α′，S→α′+MX. The stress originates from the C supersaturation of SC phase and the mismatch between the SC and MX phases.
In the γ-Fe, Cr-Cr，Mo-Mo，Ti-Ti and Cr-Mo pairs configuring as the second nearest neighbourhood is the most stable distributions, while the Cr-Ni pair prefers to configuring as the first nearest nerbourhood. For Ni-Ni and Mn-Mn, there are few differences between the several configurations. The interactions between N-N, C-C and N-C pairs are concentration dependence. When the interstitial concentration is20.wt%, the second nearest neighbourhood is the most stable distribution. with a concentration of11.1wt%, the interaction changes from repulsion to attraction when the distance between the atom pair becomes further and further. When the concentration is5.9wt%, the N-N pair presents weak and strong repulsion for the first and second nearest configuration, respectively, while the C-C shows strong and weak repulsion for the the first and second nearest configuration, respectively. The N-C pair exhibits strong repulsion effect. In the γ-Fe, Cr, Mo and Ni atoms will repel the first nearest interstitial atoms, while Mn atoms will appeal the nearest interstitial atom. The Ti atom will attract N and repel C in the first nearest octahedron interstitial.
SN phase possesses non-ideal periodic crystal structure, where the metallic atoms stay in the quasi face center cubic cell and N atoms occupy the octahedral interstices nearest to Cr and Mo atoms and exist in short-range order. At relative low temperature, the mobility of metallic atoms is suppressed] and N atoms diffuse into austenite crystals and occupy stable or metastable interstitials, and the interstitial supersaturation solid solution, SN phase, forms. The stability discrepancies of N occupying kinds of interstices cause the different chemical potentials for N atoms which provide the drive force for N diffusion。During the growth of SN phase, stable occupations of N atoms cause the SN phase formation， while the metastable or unstable occupations presents as the diffusion path. The growth of SN phase layer needs the N accumulation at the interface between SN layer and matrix. The growth of SC layer is controlled by N reaction diffusion.
SC phase possesses non-ideal periodic crystal structure, where the metallic atoms keep the quasi face center cubic cell and C atoms site at the octahedral interstices formed by Fe atoms and hardly locate at the interstices nearest to the alloy atoms. The differences of chemical potential of C atoms will be caused by the different occupation of C atoms in austenite stainless steels and SC phase, which will offer the drive force for C diffusion. C atoms have fast diffusion rate in SC phase than in austenite stainless steels, and then the SC phase layer with high C concentration forms. The more stable occupation of C in austenite stainless steels leads to the C diffusing into the matrix and growth of the SC layer. The growth of SC layer is controlled by C diffusion.
The stability of iron nitrides can be sequenced as: η-Fe2N>ε-Fe2N>ζ-Fe2N>ε-Fe3N>γ′-Fe4N>ZB-FeN>α"-Fe16N2>RS-FeN. In the hexagonal close packed ε-Fe6CxNy, the interaction between the interstitial atoms is repulsion effect. The stable configuration of interstitial atoms enhances the p-d hybridization and reduces the states at the Fermi level, thus the ε-Fe6CxNy phase gets improved shear modulus. The Cr atoms in CrN can be substituted by other alloy elements, forming stable ternary compounds. In the Cr2N crystal, the N prefers to occupy the1a and2d sites, and then the2c site, finally is the1b site. The stable distribution of N atoms promotes the bulk modulus and shear modulus of Cr2N.
引文
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