燃烧合成块体Ti_2AlC的性能表征及MAX相的第一性原理研究
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摘要
三元层状可加工Mn+1AXn相陶瓷（简称MAX，其中M为过渡金属，A主要为IIIA和IVA族元素，X为C或N）综合了金属和陶瓷的诸多优异性能，如高韧性、高模量、良好的导电和导热性能、高损伤容限、良好的抗热震和抗氧化性能等。这些优异性能使其成为高温结构和功能应用的潜在材料。本文首先采用一种低成本方法成功制备出Ti_2AlC块体材料，并系统研究了该材料的结构和性能。运用第一性原理方法全面研究了MAX相的性质，着眼于在认识结构与性能内在关系的基础上，为理解实验现象的本质和设计材料提供理论依据，指导后续实验研究工作。
采用燃烧合成/准等静压工艺（SHS/PHIP）成功制备出高纯致密的块体Ti_2AlC材料，并研究了SHS/PHIP工艺参数的影响。燃烧合成后施加的压力是获得高致密块体Ti_2AlC材料的关键。另外，合成出的材料是C原子缺位的非定原子比Ti_2AlCx（x=0.69）。该材料具有极为细小的晶粒，其平均晶粒尺寸在2.5-3.0μm之间。高分辨投射电子显微镜（HRTEM）观察显示Ti_2AlC晶粒中含有大量的晶格缺陷。同时，制备过程中所发生的高温变形使晶粒方向也发生了连续变化。
全面研究了SHS/PHIP工艺制备块体Ti_2AlC的性能。该材料具有典型的金属导电行为。在温度高于1050oC时，热膨胀系数显著变大，并且c轴方向的热膨胀高于a轴方向。电子导热在Ti_2AlC热传导中占据关键地位。高密度的晶格缺陷使声子对热导率的贡献极为有限。细小的晶粒使其具有非常高的弯曲强度（606±20MPa）。裂纹在扩展过程中表现出类似于金属的非灾难性破坏特征。而且其断裂功也远高于传统脆性陶瓷材料。弯曲状态下的韧脆转变温度（BDTT）在900-950oC之间，高于压缩状态下的800-900oC。当温度低于BDTT时，强度随温度升高降低很小；但高于BDTT时，强度急剧降低。Ti_2AlC的热震行为表现出原始短裂纹的非连续动态扩展特征。临界抗热震温度估计在300-500oC之间。残余强度随热震次数的增加而不断降低，但降低幅度减小。热震使材料的断裂方式表现出了一种由穿晶断裂向沿晶断裂的转化趋势。
全面研究了Mn+1AlCn（n=1-3）系列化合物的晶体结构、电子结构、弹性性能、晶格动力学和压缩行为，着重考察了M元素VEC（价电子浓度）和d电子层数的影响。Mn+1AlCn相的晶格常数与M原子直径存在线性关系。理论密度随VEC和M-C层片数（n）的增加几乎呈线性增加。形成能随VEC的增加而增大。详细研究了该系列化合物中键长和键角的变化。
系统分析了Mn+1AlCn（n=1-3）系列化合物的晶格动力学行为，重点研究了拉曼和红外振动模式。部分化合物中出现了虚频，这些化合物具有以下特征：均是312相和413相；绝大部分都是含VEC为6的过渡金属元素。另外，Nb3AlC2中出现的虚频正是Nb-Al-C体系中出现成分间隙（Nb4AlC3和Nb2AlC存在而Nb3AlC2不存在）的根本原因。最高的红外和拉曼振动频率均对应于C原子沿c轴方向的纵向或剪切振动。
建立了一个简单模型用于定量研究化学键刚度。M-Al键在各体系中具有最低的化学键刚度。其刚度值约是M-C键刚度值的1/3到1/2。有意思的是，不同体系（M2AlC、M3AlC2和M4AlC3）中同一种化学键具有相近的刚度。VEC会影响体系中化学键刚度随压力的变化。重要的是，体积模量是平均化学键刚度的0.256倍。随着压力的增大，M-Al键向基面移动，而M-C键则向c轴方向移动。结果，沿着c轴方向比沿a轴方向的压缩变得更加困难。
采用第一性原理计算方法预测了几种典型MAX相化合物（M2InC、Ti_2CdC、Ti_3SnC2和Ti4GaC3）的电子结构、弹性性能、光学性能和压缩行为。A组元素对M2AC的体积模量具有显著影响，其中Zr2InC拥有目前最低的体积模量（113GPa）。而Ti_2CdC具有目前最低的剪切模量（70GPa）。其较低的剪切模量和剪切模量/体积模量比（G/B）预示其具有较低的摩擦系数，是一种潜在的电摩擦材料。在从电磁波到可见光的低频区，Ti_3SnC2的光学行为类似于TiC，也就是说Ti-Sn键只影响高频区的光学性能。较低的G/B值表明Ti_3SnC2具有较高的断裂韧性和损伤容限。键角和键刚度在Ti_3SnC2的压缩行为中均扮演了重要角色。
提出了一种新的Ti4GaC3晶体结构（γ型），Ti和Ga原子沿c轴方向的堆垛次序为ABCBACBABC。γ-Ti4GaC3在热力学上比β-Ti4GaC3稳定。但β-Ti4GaC3一旦形成，从动力学上看则更加稳定。三种Ti4GaC3多形体均具有典型MAX相化合物的特征，具有相似的电子结构、弹性性能和压缩行为。α-Ti4GaC3中电子几乎占据了所有的成键态，但是β-Ti4GaC3和γ-Ti4GaC3中只有部分的成键态被占据。有意思的是，随着压力的增加所有化学键的变形抗力均增大，并且键刚度越小，增加速率越大，直到键刚度趋向同一值。
A class of layered ternary compounds, with the general formula Mn+1AXn(MAX phases for short) where n=1,2or3, M is early transition metal, A is anA-group element (mostly group13and14), and X is C or N, exhibits a uniquecombination of both metal-and ceramic-like properties: high fracture toughness,high Young’s moduli, good thermal and electrical conductivities, easymachinability, high damage tolerance, excellent thermal shock and oxidationresistance, and so on. These render it potential candidates for high-temperaturestructural and functional applications. This thesis develops a new process tosynthesis Ti_2AlC bulk firstly, and investigates its structures and properties in detail.And First-principle method is used to investigate the properties of MAX phasessystematically, aiming to give the theoretical evidence for understanding origin ofexperimental phenomenon and designing new materials, and guide the followedexperimental work, after realizing structure-property relationship.
A patented method, self-propagating high temperature combustion synthesiswith pseudo hot isostatic pressing process (SHS/PHIP), was employed for densepolycrystalline Ti_2AlC bulk using elemental reactants, in which the effect ofprocess parameters was also examined. The applied pressure in SHS/PHIP processplays a critical role in the densification of Ti_2AlC. The resultant sample mainlycontains typical plate-like nonstoichiometric Ti_2AlCx(x=0.69) with finemicrostructures (2.5-3.0μm). The as-synthesized Ti_2AlC bulk is rich in the latticedefects. The equal inclination fringes in the local area indicate that Ti_2AlCsynthesized by SHS/PHIP process is deformed under high residual stress.
The properties of Ti_2AlC bulk synthesized by SHS/PHIP process were studiedin detail. It exhibits a typical metal-like conduction. An abnormal thermalexpansion behavior was observed that the curve of thermal expansion againsttemperature bends up dramatically at around1050oC. There is the higher thermalexpansion along c-axis than a-axis. The electronic component of the thermalconductivity is always the dominant mechanism in the researched temperaturerange. The high-density lattice defects result in the fact that the phononcontribution to thermal conductivity almost can be neglected. The fine microstructures are related to the high flexural strength (606±20MPa).Interestingly, a metal-like non-catastrophic failure is present in the SENB test,with the high work of fracture. The brittle-ductile transition temperature (BDTT)under flexure (900-950oC) is higher than compression (700-800oC). Theflexural and compressive strengths both keep almost unchanged in the zone ofbrittle failure below BDTT, but decrease sharply as the plastic deformationoccurs above BDTT. A behavior of dynamic extension of initial short crack wasobserved in the thermal shock of Ti_2AlC. The critical thermal shock temperature ofTi_2AlC is estimated to be300-500oC. And the fracture mode changes fromtranscrystalline to intercrystalline. With increasing quenching times, the retainedstrength decreases more slowly.
The crystal structure, electronic structure, elastic properties, lattice dynamics,and compressibility of Mn+1AlCn(n=1-3) phases were systematically investigatedusing First-principle calculations, especially considering effects of VEC (valenceelectronic concentration) and d electronic shell for transition metal M. The latticeconstants of Mn+1AlCnphases are both a linear function of M diameter. Thetheoretical density increases with increasing VEC of M and M-C slabs. Also, theformation energy increases with the increase of VEC. In addition, the bond lengthand bond angle were studied.
The lattice dynamics of Mn+1AlCnphases was studied in detail, as well asRaman and infrared active modes. The imaginary frequency is present in somecompounds, which are all member of312and413phases, and mostly contain Mwith VEC=6. Moreover, such the imaginary frequency of Nb3AlC2explains why acomposition gap is present in Nb-Al-C system (Nb4AlC3and Nb2AlC exist, butNb3AlC2does not). The highest Raman and infrared frequencies all correspond tolongitudinal or shear vibration of C atoms along c-direction.
A simple model is established to investigate bond stiffness quantificationally.M-Al bond has the lowest bond stiffness, approximately1/3~1/2of M-C bondstiffness. Interestingly, the same bonds in different systems (M2AlC, M3AlC2andM4AlC3) have the similar stiffness. VEC affects the bond stiffness as a function ofpressure. Of most importance, B is0.256that of average bond stiffness. Withincreasing pressure, M-Al bond shifts towards to basal plane, but M-C bond shiftsalong c-axis. As a result, the compression becomes more difficult along c-axis.
Using First-principle calculation, the electronic structure, elastic and opticalproperties, and compressibility of some typical MAX compounds (M2InC, Ti_2CdC,Ti_3SnC2and Ti4GaC3) were predicted. A-group element has an obvious effect onbulk moduli (B) of M2AC, in which Zr2InC has the lowest B (113GPa) in211phases. Correspondingly, the lowest shear moduli (70GPa, G) appears in Ti_2CdC.The low G and G/B ratio of Ti_2CdC indicate the low friction coefficient, whichrends Ti_2CdC as a potential electrical-friction material. In the low frequency rangefrom radio waves to visible light, Ti_3SnC2behaves similarly with TiC. In otherword, Ti-Sn bond only affect the optical properties in the high frequency range. Thelow G/B ratio partially explains why Ti_3SnC2is relatively soft and damage tolerant.Both bond stiffness and bond angles play roles in the compressibility.
A new Ti4GaC3polymorph (γ-type) was proposed according to the reportedexperimental results, with the Ti and Ga (underlined) atomic arrangements ofABCBACBABC. Since the α-to γ-phase transition only involves shuffling of theA-atoms, it occurs much more easily than those to β-Ti4GaC3despite the factthat the latter is thermodynamically less stable than γ-Ti4GaC3. Threepolymorphs have similar electronic structures, elastic properties, andcompressibility. The electrons occupy all the bonding states for α-Ti4GaC3, but thebonding states are partially occupied for both β-and γ-Ti4GaC3. In general, withincreasing pressure, all the bonds become stronger, and the rate of increase inbond stiffness also increases.
采用燃烧合成/准等静压工艺（SHS/PHIP）成功制备出高纯致密的块体Ti_2AlC材料，并研究了SHS/PHIP工艺参数的影响。燃烧合成后施加的压力是获得高致密块体Ti_2AlC材料的关键。另外，合成出的材料是C原子缺位的非定原子比Ti_2AlCx（x=0.69）。该材料具有极为细小的晶粒，其平均晶粒尺寸在2.5-3.0μm之间。高分辨投射电子显微镜（HRTEM）观察显示Ti_2AlC晶粒中含有大量的晶格缺陷。同时，制备过程中所发生的高温变形使晶粒方向也发生了连续变化。
全面研究了SHS/PHIP工艺制备块体Ti_2AlC的性能。该材料具有典型的金属导电行为。在温度高于1050oC时，热膨胀系数显著变大，并且c轴方向的热膨胀高于a轴方向。电子导热在Ti_2AlC热传导中占据关键地位。高密度的晶格缺陷使声子对热导率的贡献极为有限。细小的晶粒使其具有非常高的弯曲强度（606±20MPa）。裂纹在扩展过程中表现出类似于金属的非灾难性破坏特征。而且其断裂功也远高于传统脆性陶瓷材料。弯曲状态下的韧脆转变温度（BDTT）在900-950oC之间，高于压缩状态下的800-900oC。当温度低于BDTT时，强度随温度升高降低很小；但高于BDTT时，强度急剧降低。Ti_2AlC的热震行为表现出原始短裂纹的非连续动态扩展特征。临界抗热震温度估计在300-500oC之间。残余强度随热震次数的增加而不断降低，但降低幅度减小。热震使材料的断裂方式表现出了一种由穿晶断裂向沿晶断裂的转化趋势。
全面研究了Mn+1AlCn（n=1-3）系列化合物的晶体结构、电子结构、弹性性能、晶格动力学和压缩行为，着重考察了M元素VEC（价电子浓度）和d电子层数的影响。Mn+1AlCn相的晶格常数与M原子直径存在线性关系。理论密度随VEC和M-C层片数（n）的增加几乎呈线性增加。形成能随VEC的增加而增大。详细研究了该系列化合物中键长和键角的变化。
系统分析了Mn+1AlCn（n=1-3）系列化合物的晶格动力学行为，重点研究了拉曼和红外振动模式。部分化合物中出现了虚频，这些化合物具有以下特征：均是312相和413相；绝大部分都是含VEC为6的过渡金属元素。另外，Nb3AlC2中出现的虚频正是Nb-Al-C体系中出现成分间隙（Nb4AlC3和Nb2AlC存在而Nb3AlC2不存在）的根本原因。最高的红外和拉曼振动频率均对应于C原子沿c轴方向的纵向或剪切振动。
建立了一个简单模型用于定量研究化学键刚度。M-Al键在各体系中具有最低的化学键刚度。其刚度值约是M-C键刚度值的1/3到1/2。有意思的是，不同体系（M2AlC、M3AlC2和M4AlC3）中同一种化学键具有相近的刚度。VEC会影响体系中化学键刚度随压力的变化。重要的是，体积模量是平均化学键刚度的0.256倍。随着压力的增大，M-Al键向基面移动，而M-C键则向c轴方向移动。结果，沿着c轴方向比沿a轴方向的压缩变得更加困难。
采用第一性原理计算方法预测了几种典型MAX相化合物（M2InC、Ti_2CdC、Ti_3SnC2和Ti4GaC3）的电子结构、弹性性能、光学性能和压缩行为。A组元素对M2AC的体积模量具有显著影响，其中Zr2InC拥有目前最低的体积模量（113GPa）。而Ti_2CdC具有目前最低的剪切模量（70GPa）。其较低的剪切模量和剪切模量/体积模量比（G/B）预示其具有较低的摩擦系数，是一种潜在的电摩擦材料。在从电磁波到可见光的低频区，Ti_3SnC2的光学行为类似于TiC，也就是说Ti-Sn键只影响高频区的光学性能。较低的G/B值表明Ti_3SnC2具有较高的断裂韧性和损伤容限。键角和键刚度在Ti_3SnC2的压缩行为中均扮演了重要角色。
提出了一种新的Ti4GaC3晶体结构（γ型），Ti和Ga原子沿c轴方向的堆垛次序为ABCBACBABC。γ-Ti4GaC3在热力学上比β-Ti4GaC3稳定。但β-Ti4GaC3一旦形成，从动力学上看则更加稳定。三种Ti4GaC3多形体均具有典型MAX相化合物的特征，具有相似的电子结构、弹性性能和压缩行为。α-Ti4GaC3中电子几乎占据了所有的成键态，但是β-Ti4GaC3和γ-Ti4GaC3中只有部分的成键态被占据。有意思的是，随着压力的增加所有化学键的变形抗力均增大，并且键刚度越小，增加速率越大，直到键刚度趋向同一值。
A class of layered ternary compounds, with the general formula Mn+1AXn(MAX phases for short) where n=1,2or3, M is early transition metal, A is anA-group element (mostly group13and14), and X is C or N, exhibits a uniquecombination of both metal-and ceramic-like properties: high fracture toughness,high Young’s moduli, good thermal and electrical conductivities, easymachinability, high damage tolerance, excellent thermal shock and oxidationresistance, and so on. These render it potential candidates for high-temperaturestructural and functional applications. This thesis develops a new process tosynthesis Ti_2AlC bulk firstly, and investigates its structures and properties in detail.And First-principle method is used to investigate the properties of MAX phasessystematically, aiming to give the theoretical evidence for understanding origin ofexperimental phenomenon and designing new materials, and guide the followedexperimental work, after realizing structure-property relationship.
A patented method, self-propagating high temperature combustion synthesiswith pseudo hot isostatic pressing process (SHS/PHIP), was employed for densepolycrystalline Ti_2AlC bulk using elemental reactants, in which the effect ofprocess parameters was also examined. The applied pressure in SHS/PHIP processplays a critical role in the densification of Ti_2AlC. The resultant sample mainlycontains typical plate-like nonstoichiometric Ti_2AlCx(x=0.69) with finemicrostructures (2.5-3.0μm). The as-synthesized Ti_2AlC bulk is rich in the latticedefects. The equal inclination fringes in the local area indicate that Ti_2AlCsynthesized by SHS/PHIP process is deformed under high residual stress.
The properties of Ti_2AlC bulk synthesized by SHS/PHIP process were studiedin detail. It exhibits a typical metal-like conduction. An abnormal thermalexpansion behavior was observed that the curve of thermal expansion againsttemperature bends up dramatically at around1050oC. There is the higher thermalexpansion along c-axis than a-axis. The electronic component of the thermalconductivity is always the dominant mechanism in the researched temperaturerange. The high-density lattice defects result in the fact that the phononcontribution to thermal conductivity almost can be neglected. The fine microstructures are related to the high flexural strength (606±20MPa).Interestingly, a metal-like non-catastrophic failure is present in the SENB test,with the high work of fracture. The brittle-ductile transition temperature (BDTT)under flexure (900-950oC) is higher than compression (700-800oC). Theflexural and compressive strengths both keep almost unchanged in the zone ofbrittle failure below BDTT, but decrease sharply as the plastic deformationoccurs above BDTT. A behavior of dynamic extension of initial short crack wasobserved in the thermal shock of Ti_2AlC. The critical thermal shock temperature ofTi_2AlC is estimated to be300-500oC. And the fracture mode changes fromtranscrystalline to intercrystalline. With increasing quenching times, the retainedstrength decreases more slowly.
The crystal structure, electronic structure, elastic properties, lattice dynamics,and compressibility of Mn+1AlCn(n=1-3) phases were systematically investigatedusing First-principle calculations, especially considering effects of VEC (valenceelectronic concentration) and d electronic shell for transition metal M. The latticeconstants of Mn+1AlCnphases are both a linear function of M diameter. Thetheoretical density increases with increasing VEC of M and M-C slabs. Also, theformation energy increases with the increase of VEC. In addition, the bond lengthand bond angle were studied.
The lattice dynamics of Mn+1AlCnphases was studied in detail, as well asRaman and infrared active modes. The imaginary frequency is present in somecompounds, which are all member of312and413phases, and mostly contain Mwith VEC=6. Moreover, such the imaginary frequency of Nb3AlC2explains why acomposition gap is present in Nb-Al-C system (Nb4AlC3and Nb2AlC exist, butNb3AlC2does not). The highest Raman and infrared frequencies all correspond tolongitudinal or shear vibration of C atoms along c-direction.
A simple model is established to investigate bond stiffness quantificationally.M-Al bond has the lowest bond stiffness, approximately1/3~1/2of M-C bondstiffness. Interestingly, the same bonds in different systems (M2AlC, M3AlC2andM4AlC3) have the similar stiffness. VEC affects the bond stiffness as a function ofpressure. Of most importance, B is0.256that of average bond stiffness. Withincreasing pressure, M-Al bond shifts towards to basal plane, but M-C bond shiftsalong c-axis. As a result, the compression becomes more difficult along c-axis.
Using First-principle calculation, the electronic structure, elastic and opticalproperties, and compressibility of some typical MAX compounds (M2InC, Ti_2CdC,Ti_3SnC2and Ti4GaC3) were predicted. A-group element has an obvious effect onbulk moduli (B) of M2AC, in which Zr2InC has the lowest B (113GPa) in211phases. Correspondingly, the lowest shear moduli (70GPa, G) appears in Ti_2CdC.The low G and G/B ratio of Ti_2CdC indicate the low friction coefficient, whichrends Ti_2CdC as a potential electrical-friction material. In the low frequency rangefrom radio waves to visible light, Ti_3SnC2behaves similarly with TiC. In otherword, Ti-Sn bond only affect the optical properties in the high frequency range. Thelow G/B ratio partially explains why Ti_3SnC2is relatively soft and damage tolerant.Both bond stiffness and bond angles play roles in the compressibility.
A new Ti4GaC3polymorph (γ-type) was proposed according to the reportedexperimental results, with the Ti and Ga (underlined) atomic arrangements ofABCBACBABC. Since the α-to γ-phase transition only involves shuffling of theA-atoms, it occurs much more easily than those to β-Ti4GaC3despite the factthat the latter is thermodynamically less stable than γ-Ti4GaC3. Threepolymorphs have similar electronic structures, elastic properties, andcompressibility. The electrons occupy all the bonding states for α-Ti4GaC3, but thebonding states are partially occupied for both β-and γ-Ti4GaC3. In general, withincreasing pressure, all the bonds become stronger, and the rate of increase inbond stiffness also increases.
引文
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