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高压下钙钛矿结构MgSiO3的分子动力学研究   总被引:1,自引:0,他引:1       下载免费PDF全文
利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO3的状态方程.研究表明,分子动力学模拟结果很好地再现了广泛温度和压强范围内钙钛矿结构MgSiO3的摩尔体积.温度300 K压强上升到120 GPa模拟的钙钛矿结构MgSiO3状态方程和有效的实验结果基本一致.在更高温度和更高压强下模拟的钙钛矿结构MgSiO3状态方程和他人的计算值吻合的很好.另外,还分别计算了温度300 K,900 K,1500 K和2500 K压强上升到120 GPa时MgSiO3的体积压缩率.  相似文献
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The effect of Al substitution for Fe on crystal structure, magnetostriction and spontaneous magnetostriction, anisotropy and spin reorientation of a series of polycrystalline Tb0.3Dy0.7(Fe1−x Alx)1.95 alloys (x = 0, 0.05, 0.1, 0.15, 0.20, 0.25, 0.30, 0.35) at room temperature and 77 K was investigated systematically. It was found that the primary phase of Tb0.3Dy0.7(Fe1−x Alx)1.95 is the MgCu2-type cubic Laves phase structure when x < 0.4 and the lattice constant a of Tb0.3Dy0.7(Fe1−x Alx)1.95 increases approximately and monotonically with the increase of x. The substitution of Al leads to the fact that the magnetostriction λ inceases slightly in a low magnetic field (H ⩽ 40 kA/m), but decreases sharply and is easily close to saturation in a high applied field as x increases, showing that a small amount of Al substitution is beneficial to a decrease in the magnetocrystalline anisotropy. It was also found that the spontaneous magnetostriction λ 111 decreases greatly with x increasing. The analysis of the M?ssbauer spectra indicated that the easy magnetization direction in the {110} plane deviates slightly from the main axis of symmetry with the changes of composition and temperature, namely spin reorientation. A small amount of non-magnetic phase exists for x = 0.15 in Tb0.3Dy0.7(Fe1−x Alx)1.95 alloys and the alloys become paramagnetic for x > 0.15 at room temperature, but at 77 K the alloys still remain magnetic phase even for x = 0.2. At room temperature and 77 K, the hyperfine field decreases and the isomer shifts increase with Al concentration increasing.  相似文献
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Molecular dynamics (MD) method is used to investigate the behavior of the pressure-volume-temperature (P-V-T) relationship, lattice constant and thermal expansivity for ZnO with rock-salt structure at high pressures and temperatures. The interionic potential is taken to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. The isothermal and isobaric properties are discussed from the corresponding P-V-T relationship, and it is shown that the MD simulation is successful in reproducing the measured volumes of ZnO over a wide range of temperature and pressure. Meanwhile, the equations of state parameters including lattice constant, linear thermal expansion coefficient, and isothermal bulk modulus are calculated and compared with the available experimental data and the latest theoretical results. At an extended pressure and temperature range, P-V-T relationship, lattice constant, and linear thermal expansion coefficient have been predicted. The structural and thermodynamic properties of ZnO with rock-salt structure are summarized in the pressure 0-100 GPa ranges and the temperature up to 3100 K.  相似文献
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The heat capacities at constant pressure and constant volume, and thermal expansivity are calculated for ZnO with rocksalt-type and zinc-blende-type cubic structures over a wide range of temperatures using molecular dynamics simulations with interactions due to effective pair-wise potentials which consist of the Coulomb, dispersion, and repulsion interaction. It is shown that the calculated structural and thermodynamic parameters including lattice constant, thermal-expansion coefficient, isothermal bulk modulus and its pressure derivative at ambient condition are in good agreement with the available experimental data and the latest theoretical results. At extended pressure and temperature ranges, lattice constant and heat capacity have also been predicted. The structural and thermodynamic properties of ZnO with cubic structure are summarized in the 300-1500 K temperature ranges and up to 100 kbar pressure.  相似文献
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系统研究了室温下Tb0.3Dy0.7-xPrx(Fe0.9Al0.1)1.95 (x=0,0.1,0.2,0.25,0.3,0.35)合金中稀土元素Pr替代Dy对晶体结构、磁致伸缩、各向异性和自旋重取向的影响. 结果发现,x≤0.1时,Tb0.3Dy0.7-xPrx(Fe0.9Al0.1)1.95完全保持MgCl2立方Laves相结构,0.1<x≤0.3,有杂相出现并且随Pr替代量逐渐增多;晶格常数a随Pr含量x的增加缓慢增大. 磁致伸缩测量发现,随着替代量x的增多磁致伸缩减小;x>0.2时超磁致伸缩效应消失. 然而,x=0.1时合金的磁致伸缩略大于没有替代的,而且磁致伸缩随磁场更易趋于饱和,说明Pr替代有助于降低磁晶各向异性. 内禀磁致伸缩λ111随Pr替代量x的增加接近线性增加. 由相对磁化率随温度的变化关系可以看出,自旋重取向温度随Pr替代量的增多呈先增后降趋势,在x=0.1处出现极大值. 穆斯堡尔效应表明,随Pr含量的增加Tb0.3Dy0.7-xPrx(Fe0.9Al0.1)1.95合金中易磁化轴可能在{110}面上绕主对称轴作微小转动,发生自旋重取向. 与Al元素替代效应相比,Pr替代Dy对自旋重取向的影响相对较小.  相似文献
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系统研究了室温下Tb0.3Dy0.7(Fe0.9T0.1)1.95(过渡金属元素T=Mn,Fe,Co,B,Al,Ga)合金中ⅢA族金属和过渡金属元素T替代Fe对结构、自旋重取向和穆斯堡尔谱的影响.结果发现,不同金属T替代Fe,Tb0.3Dy0.7(Fe0.9T0.1)1.95,合金具有相同的MgCu2型立方Laves相结构;Al,Ga替代使Tb0.3Dy0.7(Fe0.9T0.1)1.95合金的易磁化方向在{110}面逐渐偏离了立方晶体的主对称轴,即自旋重取向,B,Mn,Co替代未使易磁化轴发生明显转动;Al,Ga元素替代使超精细场Hhf略有下降,B,Mn替代对超精细场Hhf的影响不大,而Co元素替代使超精细场Hhf有较大增加;所有元素替代使同质异能移IS有所增加;B,Al,Ga和Mn替代使四极劈裂Qs增加,而Co替代使四极劈裂Qs下降.  相似文献
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利用分子动力学方法,研究了高温高压下钙钛矿结构MgSiO_3的状态方程。研究表明,分子动力学模拟结果精确地再现了广泛温度和压强范围内MgSiO_3的摩尔体积。在300 K压强上升到140 GPa模拟的MgSiO_3状态方程和有效的实验值、他人的拟合值以及基于局域密度近似的第一原理计算结果基本一致。并且更高温度和更高压强下模拟的MgSiO_3状态方程和他人的计算值吻合的很好。另外,还分别计算了300、900、2000和3000 K压强上升到120 GPa时MgSiO_3的体积压缩率。  相似文献
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利用分子动力学方法结合有效的对势,模拟了下地幔条件下钙钛矿结构MgSiO3的熔化曲线.研究表明,分子动力学模拟结果精确地再现了广泛压强范围内钙钛矿结构MgSiO3的状态方程,并且熔化曲线与最新的实验结果也符合的很好.在压强上升到下地幔压强范围内,压强低于60 GPa时的钙钛矿结构MgSiO3熔化曲线比较陡,接着变得平缓.在核幔边界压强135 GPa时,钙钛矿结构MgSiO3的熔化温度是6500 K,明显低于Zerr和Boehler实验结果的外推结果.  相似文献
10.
The geometry, electronic structure, polarizability and hyperpolarizability of organic dye sensitizer TA-St-CA, which contains a π-conjugated oligo-phenylenevinylene unit with an electron donor–acceptor moiety, was studied using density functional theory (DFT), and the electronic absorption spectrum was investigated via time-dependent DFT (TD-DFT) with several hybrid functionals. The calculated geometry indicates that the strong conjugated effects are formed in the dye. The TD-DFT results show that the hybrid functional PBE1PBE and MPW1PW91 are more suitable than B3LYP for calculating electronic absorption spectra. The features of electronic absorption spectra were assigned on account of the qualitative agreement between the experiment and the calculations. The absorption bands in visible and near-UV region are related to photoinduced electron transfer processes, and the diphenylaniline group is major chromophore that contributed to the sensitization, and the interfacial electron transfer are electron injection processes from the excited dyes to the semiconductor conduction band. Compared with the similar dye D5, the good performance of TA-St-CA in dye-sensitized solar cells may be resulted from the higher energy level of the lowest unoccupied molecular orbital and the larger oscillator strengths for the most excited states with intramolecular electron transfer character.  相似文献
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