金刚石/铁基金属触媒界面物相的高温高压相变机理
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摘要
高温高压触媒法是目前生产人造金刚石的主要方法,这种方法以石墨为原始碳源,以过渡金属或合金为触媒。铁基触媒以其活性大、单产高、合成的金刚石晶体内较纯净等特点而成为高温高压静压法合成金刚石最常用的触媒材料。在用铁基触媒法合成金刚石时发现：金刚石形核后总是被一层几微米至几十微米厚的金属触媒所包覆,高温高压下石墨碳原子正是通过这层触媒才能进行催化和扩散致使金刚石长大。由于在金刚石生长的高温高压范围内存在着触媒催化的固态相变,故弄清金属触媒中各物相的相互作用可以揭示金刚石/铁基触媒界面的高温高压相变机理,进一步明确高温高压下金刚石生长的碳源相和催化相。
本文以石墨为最初碳源,以铁基金属为触媒在5.3GPa、1623K条件下进行了金刚石单晶的合成。采用场发射透射电镜、高分辨透射电镜、X射线衍射仪等测试技术,系统研究了金刚石/铁基触媒界面及界面层的组织、物相结构等特征。并利用电子能量损失谱研究了铁基触媒界面及界面层碳、铁原子价电子的变化规律。在此基础上,利用余氏理论和程氏理论获得高温高压铁基触媒金刚石合成过程中各物相的价电子结构,及各物相相关界面的价电子密度,尝试从价电子理论方面研究金刚石合成机理,寻找其生长的碳源,分析触媒的催化作用机理,初步实现对触媒组织的控制。
对金刚石铁基触媒界面及界面层的物相结构表征结果显示：在整个铁基金属触媒界面层都存在Fe3C和γ-(Fe,Ni)相,而石墨相由触媒内侧到靠近金刚石/触媒界面处逐渐消失；金刚石/铁基触媒界面由γ-(Fe,Ni).Fe3C和少量的Fe23C6三种物相组成,并不存在石墨和金刚石结构。
对金刚石/铁基触媒界面及界面层不同深度处的电子能量损失谱表征结果发现,从触媒内层到金刚石/触媒界面,C-sp3含量从78.15%增加到87.33%,而Fe的3d电子占有率从5.64电子/原子减小到4.54电子/原子。表明在金刚石生长过程中,Fe原子的催化作用从触媒内层至界面逐渐增大,C原子的电子构型由石墨的sp2π杂化态逐渐向金刚石的sp3σ杂化态转化。
由于金刚石生长以及触媒催化时的物相转变是在高温高压下进行的,要想利用余氏理论和程氏理论揭示金属触媒中各物相的相互作用,首先需要获得物相在高温高压下的晶格常数。因此本文首先采用第一性原理对高温高压下六方石墨的晶格常数进行了计算,发现计算的数据均与石墨中子衍射实测值极为接近,相对误差值均小于10%,故可认为此计算方法是正确的,至少可用计算金刚石合成条件下各物相的晶格常数。在此基础上计算得到了金刚石、石墨等触媒各物相在合成温度、压力下的晶格常数。本文还采用第一性原理方法研究了温度和压力对晶体晶格常数的影响,结果表明：一定温度下,晶格常数随压强增大而呈线性迅速减小；压强一定时,晶格常数随着温度的增加而缓慢增加。
由计算所得的各物相在高温高压下的晶格常数,利用余氏理论和程氏理论研究了金刚石、石墨、γ-(Fe,Ni)和Fe3C之间的相互作用。结果发现：
1.在5.3GPa,1623K时,金刚石与六方石墨各主要晶面之间的最小电子密度差为71.2%,远远大于电子，密度一级近似下连续所要求的10%。不符合程氏理论提出的“相邻晶面电子密度连续”的原子边界条件,难以形成连续的生长界面。然而,金刚石与Fe3C之间有三组界面的电子密度差小于10%。Fe3C/金刚石界面处的电子密度是连续的(一级近似),符合程氏理论提出的“相邻晶面电子密度连续”的原子边界条件,两者之间能够形成连续的生长界面。因此,从价电子结构角度来说,高温高压触媒法金刚石单品生长所需的C原子不是来自于石墨,而是来自于Fe3C的分解,高温高压触媒法合成金刚石过程中,金刚石单晶生长的直接碳源相是Fe3C。
2.对γ-(Fe,Ni)的价电子结构及γ-(Fe,Ni)/Fe3C界面电子密度的分析则发现：(111)γ/(004)Fe3c界面的相对电子密度差为3%,小于两异界面电子密度连续所需的相对电子密度差10%,即Fe3C/y-(Fe,Ni)界面的电子密度在一级近似下是连续的,说明在金刚石生长过程中γ-(Fe,Ni)起着催化相的作用。
由此,可以得到高温高压触媒法金刚石生长过程中的相变机理如下：高温高压下,在金刚石生长过程中,石墨首先以原子集团的形式溶入触媒熔体。在向界面的扩散过程中与Fe、Ni化合形成近程有序的铁碳化物Fe3C和γ-(Fe,Ni)固溶体。Fe、Ni原子3d层电子外延吸引Fe3C中C原子的外层电子,使之分解出具有类sp3杂化态(金刚石结构)的碳原子集团。随着Fe3C的不断分解,熔体中类sp3态的C原子基团尺寸不断增加(在界面处sp3含量达到最大),加上合成腔内温度压力的微小波动,这就促使熔体中类sp3态的原子团聚集、碰撞形成金刚石结构。sp3态碳原子集团再继续不断的从Fe3C中分解,堆积到金刚石晶面上,使金刚石单晶不断长大。
最后,根据价电子理论计算结果,设计出了触媒剂成分,进行合成实验,分析触媒组织,探讨触媒组织与金刚石单晶质量的相关性。发现触媒组织中初生板条状Fe3C若呈平行生长、边缘平直、条束数量多且分布均匀,则利于大单晶的生长。在此基础上,通过优化工艺,批量获得了30/35大单晶。此部分研究为研制高品质金刚石提供了重要的实验依据。
High temperature and high pressure (HPHT) is the main method for producing diamond single crystals, which introduces graphite as primitive carbon source and3d-transition metal as solvent catalyst. A Fe-based catalyst is widely used in diamond synthesis under static pressure because of its high cost-effectiveness ratio. It has been recognized that, the diamond in growth is always covered with a thin molten metallic film which allows diffusion of carbon atoms towards the diamond where they are then catalyzed into the diamond crystal lattice. Since there is phase transformation of catalyst activity in the molten film at HPHT, therefore, further studying the interaction of phases in the film could help to elucidate the mechanism of diamond growth on the Fe-based metallic film/diamond interface, determining the carbon source and the catalytic phase for diamond growth.
In this paper, in presence of a Fe-based metal as a solvent catalyst, diamond00single crystals were synthesized under5.3GP and1623K. from graphite. Transmission electron microscopy (FE'FEM), high resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) were used to investigate the diamond/film interface and the inner film. The changes of valance electrons of carbon and Fe atoms in diamond/film interface were then revealed clearly by electron energy loss spectroscopy (EELS). During the course of diamond growth, the valence electron structure (VES) of phases and the electron density of interlaces were calculated and analyzed with EET and TFDC theory.
Subsequently, in the viewpoint of EET, the diamond crystal growth was investigated, as the carbon source and catalyst phase. XRD, FETEM and HRTEM examinations showed that there were different phases, such as Fe^C, y-Fe, and graphite, found in both the inner film and the interface, but the graphite phase diminished gradually towards the inner face of the interface. And the interface of Fe-based metallic film includes Fe^C, Fe23C6, and y-(Fe, Ni), without the existence of graphite and diamond structure.
The EELS of the C-sp3content and the3d-state occupancy profile through the thickness of the interface between diamond and catalyst film in diamond synthesis showed that, from the diamond/film interface to the inner, the sp3fractions decrease from87.33%to78.15%, the3d-state occupancy for Fe increase from4.54to5.64electrons/atom, indicating that the catalysis of iron atoms was increasing in the diamond growth process, and the electronic configurations of carbon atoms were gradually changed from graphite state to diamond state.
First principle was used to investigate the lattice constants of graphite at high temperature and high pressure (HTHP) firstly. Good agreement was achieved between the calculated and experimental results, with the maximum relative differences not more than10%. All the results showed that the calculation methods used in this work were reasonable and validated. Then the lattice constants of diamond, Fe3C andγ-(Fe,Ni) were calculated subsequently by these methods. The dependence of the lattice parameters on temperature and pressure were also determined in this paper. It was also found that the lattice parameters, at a given pressure, decreased linearly with the pressure increased, while slowly increased with increasing temperature at a fixed pressure, indicating that pressure have greater impact on the lattice parameters.
Interaction between diamond, graphite, FesC and γ-(Fe, Ni) has been investigated by EET and TFDC. The main contents are summarized as follows:
1. It was found that, between the interfaces of graphite and diamond, the minimum differences of electron density at1623K and5.3Gpa were about71.2%, extremely larger than10%, indicating the discontinuation of electron densities at the first approximation. On the other hand, it is continuous for the electron density of Fe3C/diamond interface. Therefore the carbon atoms, required for diamond growth, from the viewpoint of electron structure, could only come from the carbon-rich phase, Fe3C, but not directly from the graphite.
2. The EET calculation results showed that the electron density of the (111)y/(004)Fe3c interface was3%(less than10%), it suggested that Fe3C/y-(Fe, Ni) was continuous at the first approximation, indicating that γ-(Fe,Ni) presents as catalyst for diamond growing.
Based the above analysis, it can be concluded that during diamond growth at HPHT, graphite should be first dissolved in the molten Fe film, in which clusters of carbon atoms are formed and then decomposed gradually when they diffuse towards the inner face of the interface. It was likely that a part of the graphite atoms might form a short-range order in the molten and react with Fe to form Fe^C close to the inner face of the diamond/Fe-based metallic interface. The carbon atoms in the electron structure of graphite atoms were diminished gradually towards the inner face. Catalyzed by the y-(Fe,Ni), the carbon atoms in the Fe3C phase could be transformed progressively to the sp3-σ hybridization state. These sp3σ carbon atoms could then break away from the Fe.?C lattice in clusters by thermal decomposition, and participate in diamond growth. As the decomposition of the Fe3C continued, the size of the.sy3carbon clusters might increase gradually (with maximum C-.sy3content achieved on the inner face). Small fluctuations of the pressure and temperature in the synthetic chamber would prompt the sp3carbon clusters to coalesce to form the diamond structure.
Catalyst microstructures can be controlled preliminarily. According to the calculations, the constitutions of catalyst were confirmed, which were synthesized subsequently. Based on the synthesis process and characterization technology, the correlations between the microstructure of catalyst and the quality of single crystal diamond were investigated. It is found that, as the synthetic quality is relatively superior, the more primary lathy cementite are well distributed and shows parallel growth of the stripe beams, the edge of the cementite is more even. Following this conclusion, lots of large single crystals (30/35) are obtained by optimizing technology parameters, which provides a foundation for producing high quality diamond.
本文以石墨为最初碳源,以铁基金属为触媒在5.3GPa、1623K条件下进行了金刚石单晶的合成。采用场发射透射电镜、高分辨透射电镜、X射线衍射仪等测试技术,系统研究了金刚石/铁基触媒界面及界面层的组织、物相结构等特征。并利用电子能量损失谱研究了铁基触媒界面及界面层碳、铁原子价电子的变化规律。在此基础上,利用余氏理论和程氏理论获得高温高压铁基触媒金刚石合成过程中各物相的价电子结构,及各物相相关界面的价电子密度,尝试从价电子理论方面研究金刚石合成机理,寻找其生长的碳源,分析触媒的催化作用机理,初步实现对触媒组织的控制。
对金刚石铁基触媒界面及界面层的物相结构表征结果显示：在整个铁基金属触媒界面层都存在Fe3C和γ-(Fe,Ni)相,而石墨相由触媒内侧到靠近金刚石/触媒界面处逐渐消失；金刚石/铁基触媒界面由γ-(Fe,Ni).Fe3C和少量的Fe23C6三种物相组成,并不存在石墨和金刚石结构。
对金刚石/铁基触媒界面及界面层不同深度处的电子能量损失谱表征结果发现,从触媒内层到金刚石/触媒界面,C-sp3含量从78.15%增加到87.33%,而Fe的3d电子占有率从5.64电子/原子减小到4.54电子/原子。表明在金刚石生长过程中,Fe原子的催化作用从触媒内层至界面逐渐增大,C原子的电子构型由石墨的sp2π杂化态逐渐向金刚石的sp3σ杂化态转化。
由于金刚石生长以及触媒催化时的物相转变是在高温高压下进行的,要想利用余氏理论和程氏理论揭示金属触媒中各物相的相互作用,首先需要获得物相在高温高压下的晶格常数。因此本文首先采用第一性原理对高温高压下六方石墨的晶格常数进行了计算,发现计算的数据均与石墨中子衍射实测值极为接近,相对误差值均小于10%,故可认为此计算方法是正确的,至少可用计算金刚石合成条件下各物相的晶格常数。在此基础上计算得到了金刚石、石墨等触媒各物相在合成温度、压力下的晶格常数。本文还采用第一性原理方法研究了温度和压力对晶体晶格常数的影响,结果表明：一定温度下,晶格常数随压强增大而呈线性迅速减小；压强一定时,晶格常数随着温度的增加而缓慢增加。
由计算所得的各物相在高温高压下的晶格常数,利用余氏理论和程氏理论研究了金刚石、石墨、γ-(Fe,Ni)和Fe3C之间的相互作用。结果发现：
1.在5.3GPa,1623K时,金刚石与六方石墨各主要晶面之间的最小电子密度差为71.2%,远远大于电子，密度一级近似下连续所要求的10%。不符合程氏理论提出的“相邻晶面电子密度连续”的原子边界条件,难以形成连续的生长界面。然而,金刚石与Fe3C之间有三组界面的电子密度差小于10%。Fe3C/金刚石界面处的电子密度是连续的(一级近似),符合程氏理论提出的“相邻晶面电子密度连续”的原子边界条件,两者之间能够形成连续的生长界面。因此,从价电子结构角度来说,高温高压触媒法金刚石单品生长所需的C原子不是来自于石墨,而是来自于Fe3C的分解,高温高压触媒法合成金刚石过程中,金刚石单晶生长的直接碳源相是Fe3C。
2.对γ-(Fe,Ni)的价电子结构及γ-(Fe,Ni)/Fe3C界面电子密度的分析则发现：(111)γ/(004)Fe3c界面的相对电子密度差为3%,小于两异界面电子密度连续所需的相对电子密度差10%,即Fe3C/y-(Fe,Ni)界面的电子密度在一级近似下是连续的,说明在金刚石生长过程中γ-(Fe,Ni)起着催化相的作用。
由此,可以得到高温高压触媒法金刚石生长过程中的相变机理如下：高温高压下,在金刚石生长过程中,石墨首先以原子集团的形式溶入触媒熔体。在向界面的扩散过程中与Fe、Ni化合形成近程有序的铁碳化物Fe3C和γ-(Fe,Ni)固溶体。Fe、Ni原子3d层电子外延吸引Fe3C中C原子的外层电子,使之分解出具有类sp3杂化态(金刚石结构)的碳原子集团。随着Fe3C的不断分解,熔体中类sp3态的C原子基团尺寸不断增加(在界面处sp3含量达到最大),加上合成腔内温度压力的微小波动,这就促使熔体中类sp3态的原子团聚集、碰撞形成金刚石结构。sp3态碳原子集团再继续不断的从Fe3C中分解,堆积到金刚石晶面上,使金刚石单晶不断长大。
最后,根据价电子理论计算结果,设计出了触媒剂成分,进行合成实验,分析触媒组织,探讨触媒组织与金刚石单晶质量的相关性。发现触媒组织中初生板条状Fe3C若呈平行生长、边缘平直、条束数量多且分布均匀,则利于大单晶的生长。在此基础上,通过优化工艺,批量获得了30/35大单晶。此部分研究为研制高品质金刚石提供了重要的实验依据。
High temperature and high pressure (HPHT) is the main method for producing diamond single crystals, which introduces graphite as primitive carbon source and3d-transition metal as solvent catalyst. A Fe-based catalyst is widely used in diamond synthesis under static pressure because of its high cost-effectiveness ratio. It has been recognized that, the diamond in growth is always covered with a thin molten metallic film which allows diffusion of carbon atoms towards the diamond where they are then catalyzed into the diamond crystal lattice. Since there is phase transformation of catalyst activity in the molten film at HPHT, therefore, further studying the interaction of phases in the film could help to elucidate the mechanism of diamond growth on the Fe-based metallic film/diamond interface, determining the carbon source and the catalytic phase for diamond growth.
In this paper, in presence of a Fe-based metal as a solvent catalyst, diamond00single crystals were synthesized under5.3GP and1623K. from graphite. Transmission electron microscopy (FE'FEM), high resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) were used to investigate the diamond/film interface and the inner film. The changes of valance electrons of carbon and Fe atoms in diamond/film interface were then revealed clearly by electron energy loss spectroscopy (EELS). During the course of diamond growth, the valence electron structure (VES) of phases and the electron density of interlaces were calculated and analyzed with EET and TFDC theory.
Subsequently, in the viewpoint of EET, the diamond crystal growth was investigated, as the carbon source and catalyst phase. XRD, FETEM and HRTEM examinations showed that there were different phases, such as Fe^C, y-Fe, and graphite, found in both the inner film and the interface, but the graphite phase diminished gradually towards the inner face of the interface. And the interface of Fe-based metallic film includes Fe^C, Fe23C6, and y-(Fe, Ni), without the existence of graphite and diamond structure.
The EELS of the C-sp3content and the3d-state occupancy profile through the thickness of the interface between diamond and catalyst film in diamond synthesis showed that, from the diamond/film interface to the inner, the sp3fractions decrease from87.33%to78.15%, the3d-state occupancy for Fe increase from4.54to5.64electrons/atom, indicating that the catalysis of iron atoms was increasing in the diamond growth process, and the electronic configurations of carbon atoms were gradually changed from graphite state to diamond state.
First principle was used to investigate the lattice constants of graphite at high temperature and high pressure (HTHP) firstly. Good agreement was achieved between the calculated and experimental results, with the maximum relative differences not more than10%. All the results showed that the calculation methods used in this work were reasonable and validated. Then the lattice constants of diamond, Fe3C andγ-(Fe,Ni) were calculated subsequently by these methods. The dependence of the lattice parameters on temperature and pressure were also determined in this paper. It was also found that the lattice parameters, at a given pressure, decreased linearly with the pressure increased, while slowly increased with increasing temperature at a fixed pressure, indicating that pressure have greater impact on the lattice parameters.
Interaction between diamond, graphite, FesC and γ-(Fe, Ni) has been investigated by EET and TFDC. The main contents are summarized as follows:
1. It was found that, between the interfaces of graphite and diamond, the minimum differences of electron density at1623K and5.3Gpa were about71.2%, extremely larger than10%, indicating the discontinuation of electron densities at the first approximation. On the other hand, it is continuous for the electron density of Fe3C/diamond interface. Therefore the carbon atoms, required for diamond growth, from the viewpoint of electron structure, could only come from the carbon-rich phase, Fe3C, but not directly from the graphite.
2. The EET calculation results showed that the electron density of the (111)y/(004)Fe3c interface was3%(less than10%), it suggested that Fe3C/y-(Fe, Ni) was continuous at the first approximation, indicating that γ-(Fe,Ni) presents as catalyst for diamond growing.
Based the above analysis, it can be concluded that during diamond growth at HPHT, graphite should be first dissolved in the molten Fe film, in which clusters of carbon atoms are formed and then decomposed gradually when they diffuse towards the inner face of the interface. It was likely that a part of the graphite atoms might form a short-range order in the molten and react with Fe to form Fe^C close to the inner face of the diamond/Fe-based metallic interface. The carbon atoms in the electron structure of graphite atoms were diminished gradually towards the inner face. Catalyzed by the y-(Fe,Ni), the carbon atoms in the Fe3C phase could be transformed progressively to the sp3-σ hybridization state. These sp3σ carbon atoms could then break away from the Fe.?C lattice in clusters by thermal decomposition, and participate in diamond growth. As the decomposition of the Fe3C continued, the size of the.sy3carbon clusters might increase gradually (with maximum C-.sy3content achieved on the inner face). Small fluctuations of the pressure and temperature in the synthetic chamber would prompt the sp3carbon clusters to coalesce to form the diamond structure.
Catalyst microstructures can be controlled preliminarily. According to the calculations, the constitutions of catalyst were confirmed, which were synthesized subsequently. Based on the synthesis process and characterization technology, the correlations between the microstructure of catalyst and the quality of single crystal diamond were investigated. It is found that, as the synthetic quality is relatively superior, the more primary lathy cementite are well distributed and shows parallel growth of the stripe beams, the edge of the cementite is more even. Following this conclusion, lots of large single crystals (30/35) are obtained by optimizing technology parameters, which provides a foundation for producing high quality diamond.
引文
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