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First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation (GGA). We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values. 相似文献
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应用原位能量色散X射线散射和金刚石对顶砧技术,对纳米晶ZnS进行了高压结构相变研究。初始相为纤锌矿结构的10 nm和3 nm硫化锌分别在16.0 GPa和16.7 GPa时转变为岩盐矿结构,相变压力均高于纤锌矿结构的体材料硫化锌。该相变为一可逆的结构相变。应用大型科学计算软件Materials Studio(MS)计算了纳米晶ZnS的状态方程,根据Birch-Murnaghan方程拟合了纳米晶ZnS的零压体模量,得到的零压体模量高于相应体材料的零压体模量,表明纳米晶ZnS较难压缩。 相似文献
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The pressure-induced phase transitions of PbCO3 are studied using synchrotron radiation in a diamond anvil cell at room temperature. The XRD measurement indicates that PbCO3 with an initial phase of aragonite-type structure undergoes two phase transitions at ~7.8GPa and ~15.7GPa respectively. The higher-pressure phase appearing at ~ 15.7GPa is stable up to 51.8GPa. The two phase transitions are further confirmed by Raman scattering up to 23.3GPa. During the decompression process, the high-pressure phases of PbCO3 are gradually recovered to the starting aragonite-type structure, but exhibit some hysteresis. The bulk modulus B0 of the aragonite-type structure is obtained to be 63±(3) GPa by fitting the volume-pressure data to the Birch-Murnaghan equation of states with B0 fixed to 4. 相似文献
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Pressure-induced phase transitions of multiferroic BiFeO3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2θ=7° in the pressure range of 5-7 GPa that has not been reported previously. Further analysis reveals that this reflection peak is attributed to the orthorhombic (Pbam) phase, indicating the coexistance of monoclinic phase with orthorhombic phase in low pressure range. 相似文献
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In-situ energy dispersive x-ray diffraction on ZnS nanocrystalline was carried out under high pressure by using a diamond anvil cell. Phase transition of wurtzite of 10nm ZnS to rocksalt occurred at 16.0GPa, which was higher than that of the bulk materials. The structures of ZnS nanocrystalline at different pressures were built by using materials studio and the bulk modulus, and the pressure derivative of ZnS nanocrystalline were derived by fitting the equation of Birch-Murnaghan. The resulting modulus was higher than that of the corresponding bulk material, which indicates that the nanomaterial has higher hardness than its bulk materials. 相似文献
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采用同步辐射能量色散X射线衍射技术、激光加热技术和金刚石对顶砧(DAC)高压装置,在温度为2 000 K和压力为23 GPa的范围内,对采自地幔二辉橄榄岩中的顽火斜方辉石,进行了原位的高温高压能量色散X射线衍射(EDXRD)测量。实验结果表明:当压力为15.3 GPa、温度为1 600 K时(相当于地球内部410 km处的地震波不连续界面的温压环境),顽火斜方辉石转变为橄榄石的β相——瓦兹利石(Wadsleyite)相;继续加温加压至2 000 K、23 GPa时(相当于地球内部670 km处的地震波不连续界面的温压环境),顽火斜方辉石相变为钛铁矿(Ilmenite)结构和钙钛矿(Perovskite)结构的混和相。实验结果进一步证明,在地幔中存在的两个地震波不连续界面是由橄榄石、顽火斜方辉石等矿物的相变引起的。 相似文献