Compression Behavior of Tetragonal PbTeO3 Crystals under High Pressure
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摘要: 利用水热法在230 ℃以及水的饱和蒸汽压条件下合成出毫米尺寸的四方相PbTeO3单晶样品，并研究了其晶体结构、微观形貌、热稳定性等性质。利用金刚石对顶砧和同步辐射原位X射线衍射技术，探讨了该四方相PbTeO3晶体在高压下的压缩行为，发现在0～37 GPa的压力范围内四方相PbTeO3无相变发生。拟合该PbTeO3样品的压力-体积数据，得到其体弹模量为B0=42(1) GPa，体弹模量的一阶导数
$B_0' $ =5.5(0.2)。晶格参数随压力的变化显示，该晶体在c轴方向更易压缩。Abstract: The millimeter-size tetragonal PbTeO3 single crystal was synthesized by hydrothermal method under saturated vapor pressure of water at 230 °C. Crystal structure, microscopic morphology, thermal stability and other properties of the sample were studied. The compression behavior of the tetragonal PbTeO3 crystal under high pressure was investigated by diamond anvil cell (DAC) with in-situ synchrotron X-ray diffraction. The results show there is no phase transition observed in the tetragonal PbTeO3 up to 37 GPa. Using the Birch-Murnaghan equation of state to fit the observed pressure-volume data of the tetragonal PbTeO3 sample, a bulk modulus B0=42(1) GPa,$ B_0'$ =5.5(0.2) for tetragonal phase was obtained. The variation of lattice parameters with pressure shows that the crystal is easier to compress in the c-axis direction.-
Key words:
- tetragonal PbTeO3 /
- crystal stracture /
- equation of state /
- bulk modulus
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图 1 四方相PbTeO3晶体的光学照片(a)及SEM图像(b)
Figure 1. Optical photograph (a) and SEM image (b) of tetragonal PbTeO3
图 2 四方相PbTeO3在常温常压下的XRD谱（λ=1.59059 Å；黑色“×”、红色实线、蓝色实线、绿色“ | ”分别表示实验数据、计算出的衍射图、细化残差和衍射峰位置；插图显示常温常压XRD谱中存在较微弱的(010)和(111)衍射峰）
Figure 2. XRD pattern of tetragonal PbTeO3 under room temperature and ambient pressure (λ=1.59059 Å. Black “×”, red solid line, blue solid line and green “|” represent experimental data, calculated diffraction patterns, residuals of the refinement and peak positions, respectively. The illustration shows that the XRD spectra collected at room temperature and ambient pressure has week diffraction peaks at position (010) and (111).)
图 3 室温下四方相PbTeO3的晶体结构
Figure 3. Crystal structure of tetragonal PbTeO3 at room temperature
图 5 四方相PbTeO3 样品在不同温度下再烧结的粉末XRD谱
Figure 5. Powder XRD patterns of tetragonal PbTeO3 samples reheated at different temperatures
图 6 室温下采集的不同压力下四方相PbTeO3的XRD谱
Figure 6. XRD patterns of tetragonal PbTeO3 collected at room temperature and different pressures
图 7 四方相PbTeO3在0.71 GPa下的XRD谱（λ=0.4133 Å，黑色“×”、红色实线、蓝色实线、绿色“ | ”分别表示实验数据、计算出的衍射图、细化残差和衍射峰位置）
Figure 7. XRD pattern of tetragonal PbTeO3 at 0.71 GPa (λ=0.4133 Å. Black “×”, red solid line, blue solid line and green “|” represent experimental data, calculated diffraction patterns, residuals of the refinement and peak positions, respectively.)
图 8 四方相PbTeO3在37.5 GPa下的XRD谱（λ=0.4133 Å，黑色“×”、红色实线、蓝色实线、绿色 “ | ”分别表示实验数据、计算出的衍射图、细化残差和衍射峰位置）
Figure 8. XRD pattern of tetragonal PbTeO3 at 37.5 GPa (λ=0.4133 Å. Black “×”, red solid line, blue solid line and green “|” represent experimental data, calculated diffraction patterns, residuals of the refinement and peak positions, respectively.)
图 9 四方相PbTeO3的晶格参数随压力的变化
Figure 9. Variations of lattice parameters of tetragonal PbTeO3 with pressure
图 10 四方相PbTeO3的相对体积随压力的变化
Figure 10. Variation of relative volume of tetragonal PbTeO3 with pressure
表 1 室温下四方相PbTeO3的结构参数
Table 1. Structural parameters of tetragonal PbTeO3 at room temperature
Atom Site x y z Uiso/Å2 Pb1 4a 0.745(5) 0.752(6) −0.057(2) 0.007(1) Te1 4a 0.753(4) 0.246(6) 0.200(7) 0.003(5) O2 4a 0.648(4) 0.014(5) 0.152(9) 0.071(9) O1 4a 0.879(3) 0.485(8) 0.125(2) 0.038(2) O3 4a 0.976(4) 0.220(3) 0.287(2) 0.056(8) Note: P41, a=b=5.318(2) Å, c=11.946(9) Å, V=337.906(3) Å3, α=β=γ=90°, Rwp=7.14%, Rp=5.56%. 
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表 2 0.71 GPa下四方相PbTeO3的结构参数
Table 2. Structural parameters of tetragonal PbTeO3 at 0.71 GPa
Atom Site x y z Uiso/Å2 Pb1 4a 0.752(1) 0.746(8) 0.391(1) 0.010(6) Te1 4a 0.789(8) 0.238(8) 0.618(7) 0.006(5) O2 4a 1.059(8) 0.676(9) 0.225(7) 0.080(1) O1 4a 0.419(4) 0.068(8) 0.155(3) 0.080(3) O3 4a 0.917(8) 0.386(4) 0.251(9) 0.297(8) Note: P41(76), a=b=5.2388(1) Å, c=11.7442(1) Å, V=322.3211(2) Å3, α=β=γ=90°, Rwp=8.47%, Rp=6.36%.
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表 3 37.5 GPa下四方相PbTeO3的结构参数
Table 3. Structural parameters of tetragonal PbTeO3 at 37.5 GPa
Atom Site x y z Uiso/Å2 Pb1 4a 0.802(8) 0.725(2) 0.396(9) 0.282(7) Te1 4a 0.806(5) 0.263(9) 0.606(4) 0.037(6) O2 4a 1.568(1) 0.675(5) 0.278(3) 0.088(5) O1 4a 0.605(6) 0.008(2) 0.071(4) 0.090(1) O3 4a 1.078(5) 0.345(7) 0.228(4) 0.008(1) Note: P41(76), a=b=4.7167(6) Å, c=10.538(3) Å, V=234.455(3)Å3, α=β=γ=90°, Rwp=4.36%, Rp=3.43%.
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