Microhardness and bulk modulus of binary tetrahedral semiconductors

Using the plasma oscillations theory of solids, the microhardness and bulk modulus of binary tetrahedral semiconductors have been calculated. New relations between plasmon energy and these parameters have been proposed. Our calculated values of microhardness and bulk modulus from two different equations are in excellent agreement with the experimental values and the values reported by other workers. In the present model, no experimental data are required except the plasmon energy, and one can predict the value of these parameters in the case of unknown semiconductors where experimental measurements have not yet been made due to a lack of availability of experimental melting points, dielectric constants or bond lengths.     

Isothermal compressibility and bulk modulus for methanol under the effect of pressure and temperatures

It has been demonstrated that the spinodal model produces very well the isothermal compressibility of liquid methanol for a wide range of pressures and temperatures. We have used the pseudospinodal model further to determine pressure derivatives, first-order as well as second-order of isothermal compressibility and bulk modulus for liquid methanol in the range of pressures (0–100 MPa) and temperatures (208.17 K–298.16 K). The results have been found to present close agreement with the available experimental data. We have also calculated the values of densities as a function of pressure and temperature for methanol using the Stacey equation of state.     

The bulk modulus and its pressure derivative for 18 metals

Volume compression data of Vaidya and Kennedy [J. Phys. Chem. Solids31, 2329 (1970)] have been used to recalculate the isothermal bulk moduli and their pressure derivatives and to compare various equations of state.     

Temperature derivatives of the bulk modulus of ZrB2 calculated by using the pressure derivative of the bulk modulus

The temperature dependence of the bulk modulus of ZrB₂ above room temperature was calculated by using the equations by Garai and Laugier (J. Appl. Phys. 101 (2007) p.023514) and Lawson and Ledbetter (Philos Mag. 91 (2011) p.1425). The present calculations involve the accurate data for pressure derivative of the bulk modulus for the Anderson–Grüneisen parameter in addition to the other experimental parameters involved. It is interesting to note that the cited equations derived by different thermodynamic approaches give almost equivalent values for the temperature dependencies of the bulk modulus of ZrB₂. The present results for the temperature derivatives of the bulk modulus of ZrB₂ vary from ?0.016?GPa/K at 300–400?K to ?0.022?GPa/K at 1500–1600?K, being in good agreements with the corresponding experimental values.     

高压下纳米锗的状态方程与相变

采用同步辐射能量色散X射线衍射技术和金刚石对顶砧高压装置，对晶粒尺寸分别为13，49，100nm的Ge进行了原位高压X射线衍射实验，最高压力为35GPa. 所得的体弹性模量分别为112，92，88GPa. 可以看出 随着晶粒尺寸的减小，其体弹性模量逐渐升高. 同时由立方金刚石结构转变为四方白锡结构的相变压力亦随之提高，其值分别为16.4，12.4，11.5GPa. 建立了一个描述晶粒尺寸与体弹性模量关系的模型，并用理论公式计算了相变压力随晶粒尺寸的变化. 尽管在数值上存在一定的误差，但理论计算结果成功预示了随着晶粒尺寸的减小，体弹性模量和相变压力增加的趋势，与实验结果相一致.     

Bulk modulus and microhardness of tetrahedral semiconductors

Using the plasma oscillations theory of solids, simple relations have been proposed for the calculation of bulk modulus (B) and microhardness (H) of group IV, II-VI, III-V, I-III-VI₂ and II-IV-V₂ semiconductors with tetrahedral structure. We find that B=K₁ (?ω_p)^2.3333 and H=K₂ (?ω_p)^2.3333−K₃, where K₁, K₂ and K₃ are the constants. The numerical values of K₁, K₂ and K₃ are respectively, 0.141, 0.036 and 12.895 for group IV, 0.109, 0.0037 and 0.782 for II-VI, 0.125, 0.0202 and 5.743 for III-V, 0.109, 0.0065 and 1.160 for I-III-VI₂, and 0.125, 0.0359 and 15.310 for II-IV-V₂ semiconductors. The calculated values of B and H are compared with the experimental values and the values reported by different workers. Reasonably good agreement has been obtained between them.     

Effects of pressure and temperature on the isothermal bulk modulus of CaO

Molecular dynamics (MD) simulations have been performed to investigate the effects of pressure and temperature on the isothermal bulk modulus of CaO using pair-wise interactions that include polarization effects through the shell model (SM). The dependence of isothermal bulk modulus B_T of CaO on the compression ratio V/V₀ and pressure P have been obtained from MD runs at T=300 K, and compared with the available experimental data and other theoretical results. A good agreement between theory and experiment is obtained. Meanwhile, B_T dependence on temperature T at zero pressure is investigated. At extended pressure and temperature ranges, SM-MD method has also been carried out for predicting the P-V-T equation of state and isothermal bulk modulus at different temperatures along the isotherms 0, 1000, 2000, 3000, and 4000 K, and at different pressures along the isobars 5, 15, 30, 40, and 50 GPa for CaO, respectively.     

Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model. To ensure faithful molecular dynamics simulations, two types of potentials, the shell-model (SM) potential and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi (BMHFT) potential, are fully tested. Compared with the SM potential based simulation, the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl. Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model. The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.     

Isothermal bulk modulus and its first pressure derivative of NaCl at high pressure and high temperature

The isothermal bulk modulus and its first pressure derivative of NaCl are investigated using the classical molecular dynamics method and the quasi-harmonic Debye model.To ensure faithful molecular dynamics simulations,two types of potentials,the shell-model(SM) potential and the two-body rigid-ion Born-Mayer-Huggins-Fumi-Tosi(BMHFT) potential,are fully tested.Compared with the SM potential based simulation,the molecular dynamics simulation with the BMHFT potential is very successful in reproducing accurately the measured bulk modulus of NaCl.Particular attention is paid to the prediction of the isothermal bulk modulus and its first pressure derivative using the reliable potential and to the comparison of the SM and the BMHFT potentials based molecular dynamics simulations with the quasi-harmonic Debye model.The properties of NaCl in the pressure range of 0-30 GPa at temperatures up to the melting temperature of 1050 K are investigated.     

Study of temperature dependence of density, bulk modulus, shear modulus and thermal pressure for mantle minerals

The temperature dependence of different parameters i.e. density ρ(T), bulk modulus K_T(T), shear modulus G_T(T) and thermal pressure ΔP_th for mantle minerals i.e. X₂SiO₄ (X=Mg, Fe, Co, Mn) have been studied in high temperature range on the basis of semi-phenomenological isobaric equation of state. The calculated values of these parameters are showing good agreements with experimental value in case of each mantle minerals.     

Abrupt discontinuity of the bulk modulus pressure dependence in Fe64Ni36

X-ray diffraction and ultrasonic measurements have been carried out simultaneously up to 7 GPa at ambient temperature on a polycrystalline sample of Fe64Ni36 Invar alloy. The bulk modulus is found to increase linearly with pressure with an unusual low value (1.4) of dB/dP up to about 3.1(2) GPa followed by a regular slope (3.6) at higher pressure. The observation of these two distinct regimes is in qualitative agreement with previous results on the variation of the iron magnetic moment, and can be interpreted using the 2gamma-state model in terms of gradual population of low spin-small volume state at the expense of the high spin-large volume state under pressure.     

An experimental exploration of chemical bond characteristic,bulk modulus and phase stability in ZnO:Cu nanocrystals under high pressure

The high pressure induced phase transitions in Zn_1−x Cu _x O (x=0.005 and 0.011) are investigated by angle-dispersive synchrotron radiation X-ray diffraction. As the pressure increases, phase transformations from the wurtzite structure to the rocksalt structure are observed in both samples, with the transition pressures at 9.8 GPa and 7.9 GPa, respectively. With the increasing of the Cu-doping concentration in ZnO, crystalline parameters, the bulk moduli, and the Zn–O bond lengths all increased, meanwhile, the transition pressures decreased. The results could be explained in terms of the reduction of phase transformation barriers and the lowering of bond energy.     

High-pressure NaCl-phase of tetrahedral compounds

The phase transition of tetrahedral compounds such as GaP, InP, ZnS, ZnSe, ZnTe and CdTe under pressure is investigated from the electronic theory of solids by using our recently presented binding force, which includes mainly covalent interactions in the pseudopotential formalism and partially ionic interactions. The partially ionic forces give the important contributions to the high-pressure phase and stabilize the NaCl-type structure for the high-pressure phase of these compounds, although not reported for GaP experimentally. Then, the numerical results such as the transition pressure, the volume-discontinuity, the transition heat with respect to the pressure-induced phase transition from the zinc-blende-to the NaCl-type lattice are obtained theoretically.     

Equation of state and compression effect on the bulk modulus of AlP,AlAs and AlSb compounds

The equation of state and the pressure effect on the bulk modulus of AlP, AlAs and AlSb are studied from the electronic theory of solids by using our presented binding force, although not reported experimentally. The obtained results of the pressure-volume relations involving the pressure- induced phase transition are useful to estimate the experimental data of these compounds. The obtained bulk modulus increases with the crystal volume compressed, and the pressure derivative of the bulk modulus for AlP, AlAs and AlSb is estimated theoretically.     

氨水体积弹性模量的超声检测研究

本文介绍了应用超声检测技术来进行氨水体积弹性模量测量的若干实验工作。研究表明,氨水的体积弹性模量不是一个常数,它随浓度和温度的变化而变化。     

Isothermal bulk modulus of solid xenon for zero pressure at 4.2 K, 65 K and 77 K

An interferometric method has been used to measure the isothermal bulk modulus (the reciprocal of the compressibility) of solid xenon at zero pressure for several temperatures. It is the first time that an elastic constant of this substance has been measured at a temperature below 10 K. The smoothed results are (37.9 ± 0.5) kbars at 4.2 K, (29.6 ± 0.5) kbars at 65.6 K, and (28.2 ± 0.5) kbars at 77 K.     

Elastic constants of noble-gas crystals under pressure and the cauchy relations

Physics of the Solid State - The equations of state are solved and the elastic constants responsible for the propagation of sound in strongly compressed crystals of noble gases are calculated in...