非化学计量比ZrC_x中的空位有序化及氧化机理研究
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摘要
由于在非金属子晶格上存在的高浓度空位和很宽的成分范围，ZrC_x通常被看做是一种高度非化学计量比的化合物。在常温常压条件下，空位有序是热力学稳定态，但在通常情况下，通过传统烧结方法所制备的非化学计量比ZrC_x为空位无序态。相关研究已经证明ZrC的氧化是一种扩散控制的过程，因此，空位，尤其是有序化空位的存在，对于扩散控制的氧化过程应该具有非常显著的影响。然而，到目前为止，对于非化学计量比ZrC_x中空位有序化，以及有序化的碳空位对于氧化过程和机理的实验研究仍然非常缺乏。本论文主要针对具有高空位浓度的非化学计量比ZrC_x中的空位有序化的实现，以及有序化空位在氧化过程中所起的关键作用和相关现象展开研究。
首先通过高能球磨的方法，以高纯的金属Zr粉和甲苯为原料制备了不同碳含量的非化学计量比ZrC_x纳米晶团聚体。在制备过程中，通过原料比例、球磨时间等参数的调节，实现了球磨产物中碳含量的调控。通过SPS烧结的方法将机械化学法制备的非化学计量比ZrC_x纳米晶团聚体进行了烧结，并在致密化的同时同步实现了空位的有序化，得到了一种立方Zr_2C型的有序相，其空间群为Fd3m，晶胞参数为0.9323nm。TEM及HRTEM研究结果表明，空位有序化仅局限于纳米尺度，形成平均尺寸约为30nm的有序畴，畴壁为反相畴界。尽管空位有序为稳定态，但在室温条件下，足够剂量的电子辐照能够导致空位有序向无序转变。第一性原理计算表明有序化的碳空位极大地降低了非化学计量比ZrC_(0.6)中的孪晶界面能，导致在其中形成了大量的{111}孪晶结构。
在空气及25~300℃的温度范围内，热驱动的扩散使氧原子通过有序化空位所形成的空位通道扩散进ZrC_(0.6)的晶格中并占据有序化的空位，进而形成一种立方Zr_2CO型的氧原子有序相ZrC_(0.6)O_(0.4)，其空间群为Fd3m，晶胞参数为0.93986nm。与空位有序的ZrC_(0.6)类似，氧原子的有序化局限于纳米尺度，形成具有不规则形状的纳米有序畴。在氧原子有序的ZrC_(0.6)O_(0.4)中，仍然存在大量的{111}孪晶结构。稍过量的氧扩散可导致氧原子长程有序向短程有序转变，而在稍高的温度条件下，过量的氧扩散可导致有序的ZrC_(0.6)O_(0.4)颗粒表面非晶化，形成ZrC_(0.6)Oy>0.4非晶层。其原因在于过量的O原子占据了Zr原子组成的四面体中心，导致其结构的不稳定性。过量氧扩散所形成的ZrC_(0.6)Oy>0.4非晶在电子辐照下会向晶态的氧化物亚稳相转变，形成与ZrC_(0.6)O_(0.4)具有相同晶体学取向的立方ZrO_(2-x)，同时在某些局域位置观察到嵌于其中的正交结构ZrO_(2-x)。
在空气及380~620℃温度条件下，空位有序的ZrC_(0.6)可被快速氧化为亚稳的四方相ZrO_2纳米颗粒。在更高的温度条件下对所得的ZrO_2纳米粉体进行退火处理时，纳米晶间的融合使之逐渐长大，并产生大量具有{011}孪晶结构的四方相ZrO_2纳米颗粒。在融合长大后的四方相ZrO_2纳米颗粒中观察到三种孪晶结构，即简单、层状多重孪晶和环状多重孪晶，其中简单和层状多重孪晶源于纳米晶以{011}表面相互融合，而具有五重对称的环状多重孪晶则源于相邻纳米晶以随机的取向相互融合，不全位错的发射和纳米晶的塑性变形在其中起关键作用。在一定量的ZrO_2纳米颗粒中，实验观察到了空间群为Pbca和Pbcm的正交ZrO_2，相变前孪晶界面的存在和相变过程中产生的微观应变是正交结构形成并稳定存在的关键因素。
本论文的研究确认了非化学计量比ZrC_x中存在的立方Zr_2C型有序相，以及有序化空位对孪晶界面能的影响。通过氧化过程、机理和产物的研究，揭示了有序化空位在非化学计量比ZrC_x氧化过程中的关键作用，确认了氧化中间相ZrC_xOy的存在及结构，提出了快速氧化空位有序ZrC_x制备四方相ZrO_2纳米粉体的方法，并针对其中存在的孪晶结构提出了一种形成机制。通过HRTEM、XRD，确定了ZrO_2纳米颗粒在发生马氏体相变后形成的正交相，并表征和分析了晶体结构和形成并稳定存在的原因。
Owing to the wide homogeneity composition region and high concentration ofvacancies on the octahedral sites of the metalloid sublattice, ZrC_xis often regarded as ahighly nonstoichiometric compound. Under ambient conditions, the ordered carbonvacancies are considered to be the thermodynamic equilibrium, however, using theconventional sintering routes, the synthesis of nonstoichiometric carbides usually leads tothe disordered carbon vacancies. The previous studies indicated that the oxidation of ZrCis diffusion controlled, thus, the presence of carbon vacancies, especially ordered carbonvacancies should have a very significant impact on the oxidation of nonstoichiometricZrC_x. However, the studies focused on the ordering of carbon vacancies, and the effect ofordered vacancies on the oxidation of nonstoichiometric ZrC_xis still lacking up to now.The present study is mainly focused on the realization of vacancy ordering, and the keyrole of ordered carbon vacancies in oxidation process of nonstoichiometric ZrC_xas well asrelative phenomena.
Firstly, the nonstoichiometric ZrC_xnanopowders are synthesized by the high-energymilling of pure Zr powder in liquid toluene. By the adjusting of the milling duration andother milling parameter, the C content of nanopowders can be finely controlled. By SPS ofthe mechanochemically synthesized ZrC_xnanopowders, the nonstoichiometric ZrC_(0.6)hasbeen prepared. The ordered carbon vacancies in the sintered ZrC_(0.6)are achievedsimultaneously during the sintering process, forming a cubic Zr_2C type ordering phasewith the space group of Fd3m. The cell parameter is determined to be0.9323nm. Themeasurements of TEM and HRTEM indicate that the ordering of carbon vacancies isrestricted to the nanoscale, forming the nanodomains with an average size of~30nm, andseparated by the antiphase domain boundaries. The electron irradiation can induce thedisordering of the ordered vacancies. The first principle calculation indicated that thetwinning interfacial energy in ordered ZrC_(0.6)is reduced owing to the presence of orderedcarbon vacancies, inducing the presence of {111} twinning.
In air and temperature range of25~300℃, thermally activated oxygen diffusion issignificantly facilitated through these vacancy channels. The oxygen atoms diffusedirectly into and occupy the vacancies, producing a cubic Zr_2CO type ordered ZrC_(0.6)O_(0.4)with the space group of Fd3m. The cell parameter is determined to be0.93986nm.Similar to the vacancies in ordered ZrC_(0.6), the ordering arrangement of O atoms in theordered ZrC_(0.6)O_(0.4)is in nanoscale length, thus forming the nano superstructural domainswith irregular shapes. The large amount of {111} twinning are also observed in orderedZrC_(0.6)O_(0.4). Slightly diffusion of superfluous oxygen atoms can induce the long rangeordering of oxygen atoms transform to short range ordering, however, at the elevatedtemperature higher than300℃, the superfluous diffusion of oxygen atoms can induce theamorphization of ordered ZrC_(0.6)O_(0.4), forming amorphous ZrC_(0.6)Oy>0.4layer on the surfaceof powders. The amorphous formation is recognized to originate from diffusion ofsuperfluous oxygen atoms into Zr-tetrahedral centers in the surface area, thus leading tosevere distortion of lattice. Under electron beam irradiation, the amorphous ZrC_(0.6)Oy>0.4layer transforms to a cubic ZrO_(2-x)layer with the same orientation as the underlyingordered ZrC_(0.6)O_(0.4). Moreover, the orthorhombic-like ZrO_(2-x)embedded at locally areas isrecognized inside the cubic ZrO_(2-x)layer.
In air and the temperature range of380~620oC, the vacancies ordered ZrC_(0.6)can befast oxidized to predominant spherical tetragonal ZrO_2nanocrystals. By annealing of theas-prepared tetragonal ZrO_2nanocrystals at higher temperature, the growth of thosenanocrystals owing to the coalescence of adjacent nanocryatals has been observed. Threetypes of {011}-specific twins, i.e., single, lamellar, and fivefold cyclic twins, arerecognized in those coalescence induced nanoparticles. The formation of single andlamellar twins is occasional and occurs via the coalescence of adjacent nanocrystals onwell-developed {011} facets of tetragonal ZrO_2nanocrystals. The formation of dominantcyclic twins originates from the coalescence on the mismatched surfaces, and the emissionof partial dislocations and plastic deformation are identified to play the key role. In someZrO_2nanoparticles，the presence of orthorhombic phase with space group of Pbca andPbcm are identified with the helps of HRTEM and XRD. The twinning boundary innanoparticles before the martensitic phase transformation and the microstrains induced by the phase transformation play the key role in the formaiton and stabilization of observedorthorhombic ZrO_2.
The present study confirm the presence of cubic Zr_2C type ordered phase, as well asthe influence of ordered carbon vacancies for twinning interfacial energy innonstoichiometric ZrC_x. The investigations focused on the oxidation mechanism andproducts reveal the key role of ordered carbon vacancies in the oxidation process ofnonstoichiometric ZrC_x, confirm the presence of intermediate phase of ZrC_xOy. Based onthe quickly oxidation of ordered ZrC_(0.6)at low temperature, a routine for preparation oftetragonal ZrO_2nanopowders. The twinning structures in annealing induced tetragonalnanoparticles are also investigated, and a formation mechanism is proposed. By themearsurments of XRD and HRTEM, the crystal structures and the formation mechanismof observed orthorhombic ZrO_2are also investigated.
首先通过高能球磨的方法，以高纯的金属Zr粉和甲苯为原料制备了不同碳含量的非化学计量比ZrC_x纳米晶团聚体。在制备过程中，通过原料比例、球磨时间等参数的调节，实现了球磨产物中碳含量的调控。通过SPS烧结的方法将机械化学法制备的非化学计量比ZrC_x纳米晶团聚体进行了烧结，并在致密化的同时同步实现了空位的有序化，得到了一种立方Zr_2C型的有序相，其空间群为Fd3m，晶胞参数为0.9323nm。TEM及HRTEM研究结果表明，空位有序化仅局限于纳米尺度，形成平均尺寸约为30nm的有序畴，畴壁为反相畴界。尽管空位有序为稳定态，但在室温条件下，足够剂量的电子辐照能够导致空位有序向无序转变。第一性原理计算表明有序化的碳空位极大地降低了非化学计量比ZrC_(0.6)中的孪晶界面能，导致在其中形成了大量的{111}孪晶结构。
在空气及25~300℃的温度范围内，热驱动的扩散使氧原子通过有序化空位所形成的空位通道扩散进ZrC_(0.6)的晶格中并占据有序化的空位，进而形成一种立方Zr_2CO型的氧原子有序相ZrC_(0.6)O_(0.4)，其空间群为Fd3m，晶胞参数为0.93986nm。与空位有序的ZrC_(0.6)类似，氧原子的有序化局限于纳米尺度，形成具有不规则形状的纳米有序畴。在氧原子有序的ZrC_(0.6)O_(0.4)中，仍然存在大量的{111}孪晶结构。稍过量的氧扩散可导致氧原子长程有序向短程有序转变，而在稍高的温度条件下，过量的氧扩散可导致有序的ZrC_(0.6)O_(0.4)颗粒表面非晶化，形成ZrC_(0.6)Oy>0.4非晶层。其原因在于过量的O原子占据了Zr原子组成的四面体中心，导致其结构的不稳定性。过量氧扩散所形成的ZrC_(0.6)Oy>0.4非晶在电子辐照下会向晶态的氧化物亚稳相转变，形成与ZrC_(0.6)O_(0.4)具有相同晶体学取向的立方ZrO_(2-x)，同时在某些局域位置观察到嵌于其中的正交结构ZrO_(2-x)。
在空气及380~620℃温度条件下，空位有序的ZrC_(0.6)可被快速氧化为亚稳的四方相ZrO_2纳米颗粒。在更高的温度条件下对所得的ZrO_2纳米粉体进行退火处理时，纳米晶间的融合使之逐渐长大，并产生大量具有{011}孪晶结构的四方相ZrO_2纳米颗粒。在融合长大后的四方相ZrO_2纳米颗粒中观察到三种孪晶结构，即简单、层状多重孪晶和环状多重孪晶，其中简单和层状多重孪晶源于纳米晶以{011}表面相互融合，而具有五重对称的环状多重孪晶则源于相邻纳米晶以随机的取向相互融合，不全位错的发射和纳米晶的塑性变形在其中起关键作用。在一定量的ZrO_2纳米颗粒中，实验观察到了空间群为Pbca和Pbcm的正交ZrO_2，相变前孪晶界面的存在和相变过程中产生的微观应变是正交结构形成并稳定存在的关键因素。
本论文的研究确认了非化学计量比ZrC_x中存在的立方Zr_2C型有序相，以及有序化空位对孪晶界面能的影响。通过氧化过程、机理和产物的研究，揭示了有序化空位在非化学计量比ZrC_x氧化过程中的关键作用，确认了氧化中间相ZrC_xOy的存在及结构，提出了快速氧化空位有序ZrC_x制备四方相ZrO_2纳米粉体的方法，并针对其中存在的孪晶结构提出了一种形成机制。通过HRTEM、XRD，确定了ZrO_2纳米颗粒在发生马氏体相变后形成的正交相，并表征和分析了晶体结构和形成并稳定存在的原因。
Owing to the wide homogeneity composition region and high concentration ofvacancies on the octahedral sites of the metalloid sublattice, ZrC_xis often regarded as ahighly nonstoichiometric compound. Under ambient conditions, the ordered carbonvacancies are considered to be the thermodynamic equilibrium, however, using theconventional sintering routes, the synthesis of nonstoichiometric carbides usually leads tothe disordered carbon vacancies. The previous studies indicated that the oxidation of ZrCis diffusion controlled, thus, the presence of carbon vacancies, especially ordered carbonvacancies should have a very significant impact on the oxidation of nonstoichiometricZrC_x. However, the studies focused on the ordering of carbon vacancies, and the effect ofordered vacancies on the oxidation of nonstoichiometric ZrC_xis still lacking up to now.The present study is mainly focused on the realization of vacancy ordering, and the keyrole of ordered carbon vacancies in oxidation process of nonstoichiometric ZrC_xas well asrelative phenomena.
Firstly, the nonstoichiometric ZrC_xnanopowders are synthesized by the high-energymilling of pure Zr powder in liquid toluene. By the adjusting of the milling duration andother milling parameter, the C content of nanopowders can be finely controlled. By SPS ofthe mechanochemically synthesized ZrC_xnanopowders, the nonstoichiometric ZrC_(0.6)hasbeen prepared. The ordered carbon vacancies in the sintered ZrC_(0.6)are achievedsimultaneously during the sintering process, forming a cubic Zr_2C type ordering phasewith the space group of Fd3m. The cell parameter is determined to be0.9323nm. Themeasurements of TEM and HRTEM indicate that the ordering of carbon vacancies isrestricted to the nanoscale, forming the nanodomains with an average size of~30nm, andseparated by the antiphase domain boundaries. The electron irradiation can induce thedisordering of the ordered vacancies. The first principle calculation indicated that thetwinning interfacial energy in ordered ZrC_(0.6)is reduced owing to the presence of orderedcarbon vacancies, inducing the presence of {111} twinning.
In air and temperature range of25~300℃, thermally activated oxygen diffusion issignificantly facilitated through these vacancy channels. The oxygen atoms diffusedirectly into and occupy the vacancies, producing a cubic Zr_2CO type ordered ZrC_(0.6)O_(0.4)with the space group of Fd3m. The cell parameter is determined to be0.93986nm.Similar to the vacancies in ordered ZrC_(0.6), the ordering arrangement of O atoms in theordered ZrC_(0.6)O_(0.4)is in nanoscale length, thus forming the nano superstructural domainswith irregular shapes. The large amount of {111} twinning are also observed in orderedZrC_(0.6)O_(0.4). Slightly diffusion of superfluous oxygen atoms can induce the long rangeordering of oxygen atoms transform to short range ordering, however, at the elevatedtemperature higher than300℃, the superfluous diffusion of oxygen atoms can induce theamorphization of ordered ZrC_(0.6)O_(0.4), forming amorphous ZrC_(0.6)Oy>0.4layer on the surfaceof powders. The amorphous formation is recognized to originate from diffusion ofsuperfluous oxygen atoms into Zr-tetrahedral centers in the surface area, thus leading tosevere distortion of lattice. Under electron beam irradiation, the amorphous ZrC_(0.6)Oy>0.4layer transforms to a cubic ZrO_(2-x)layer with the same orientation as the underlyingordered ZrC_(0.6)O_(0.4). Moreover, the orthorhombic-like ZrO_(2-x)embedded at locally areas isrecognized inside the cubic ZrO_(2-x)layer.
In air and the temperature range of380~620oC, the vacancies ordered ZrC_(0.6)can befast oxidized to predominant spherical tetragonal ZrO_2nanocrystals. By annealing of theas-prepared tetragonal ZrO_2nanocrystals at higher temperature, the growth of thosenanocrystals owing to the coalescence of adjacent nanocryatals has been observed. Threetypes of {011}-specific twins, i.e., single, lamellar, and fivefold cyclic twins, arerecognized in those coalescence induced nanoparticles. The formation of single andlamellar twins is occasional and occurs via the coalescence of adjacent nanocrystals onwell-developed {011} facets of tetragonal ZrO_2nanocrystals. The formation of dominantcyclic twins originates from the coalescence on the mismatched surfaces, and the emissionof partial dislocations and plastic deformation are identified to play the key role. In someZrO_2nanoparticles，the presence of orthorhombic phase with space group of Pbca andPbcm are identified with the helps of HRTEM and XRD. The twinning boundary innanoparticles before the martensitic phase transformation and the microstrains induced by the phase transformation play the key role in the formaiton and stabilization of observedorthorhombic ZrO_2.
The present study confirm the presence of cubic Zr_2C type ordered phase, as well asthe influence of ordered carbon vacancies for twinning interfacial energy innonstoichiometric ZrC_x. The investigations focused on the oxidation mechanism andproducts reveal the key role of ordered carbon vacancies in the oxidation process ofnonstoichiometric ZrC_x, confirm the presence of intermediate phase of ZrC_xOy. Based onthe quickly oxidation of ordered ZrC_(0.6)at low temperature, a routine for preparation oftetragonal ZrO_2nanopowders. The twinning structures in annealing induced tetragonalnanoparticles are also investigated, and a formation mechanism is proposed. By themearsurments of XRD and HRTEM, the crystal structures and the formation mechanismof observed orthorhombic ZrO_2are also investigated.
引文
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