N. K. Bhatt

High temperature and pressure thermodynamics of strontium: A macroscopic approach

Close proximity of d-bands (above) to the Fermi level (E F) makes the heavy alkaline earth metals (Ca, Sr and Ba) fairly sensitive to external influences like temperature and pressure. Softening of some of the phonon modes at high temperatures and/or pressures implies that anharmonic effects can play an important role in determining lattice dynamics and related properties. In the conventional approach, phonon density of states (p-dos) have to be calculated at each volume to compute free energy and thereby the other thermodynamic properties, which is computationally quite demanding. Using an alternative technique, the mean-field potential (MFP) approach was combined with the relatively soft local pseudopotential to obtain the free energy at different temperatures and pressures. The results for phonon frequency shifts at finite temperatures using the MFP approach and those calculated from p-dos within the quasiharmonic approximation are very similar. This validates the use of the MFP approach coupled with the local pseudopotential to estimate vibrational response of the system at high-temperature and high-pressure environments. The present scheme was used to study various thermophysical properties for elemental strontium at elevated temperatures and pressures, including the high-pressure melting curve and temperature along the shock Hugoniot. Computed results are affirmatively compared and analyzed with other reported data. The present scheme completely bypasses traditional cumbersome calculations, and it is computationally convenient yet accurate.

The temperature-dependent electrical transport properties of liquid Sn using pseudopotential theory

We present the calculations of electrical resistivity, thermo-electric power and thermal conductivity based on the self-consistent approximation. The pseudopotential due to Hasegawa et al. [J. Non-Cryst. Solids 117/118, 300 (1990)] for full electron–ion interaction, which is valid for all electrons and contains the repulsive delta function to achieve the necessary s-pseudisation, was used in the calculation. Temperature dependence of structure factor is achieved through temperature-dependent potential parameter in the pair-potential. The outcome of the present study is discussed in the light of other such results and with predictions of Wiedemann and Franz law up to moderately high temperature. Specially, high-temperature resistivity data necessitates the careful investigation of electron energy dispersion close to the Fermi level and possible metal to non-metal transition while going from dense-fluid to low density-fluid state. In the absence of experimental data at high temperature, these findings may serve as future guideline.

Thermodynamic properties of 3C SiC

In the present paper, we report on the results of various thermodynamic properties of 3C‐SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as implemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermodynamic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.

Collective Modes and Elastic Constants of Liquid Al83Cu17 Binary Alloy

The collective dynamics (longitudinal and transverse phonon modes) are studied for aluminum-copper (Al-Cu) binary alloy in terms of the eigen-frequencies of the localized collective excitations. The model pseudopotential formalism is employed using a self-consistent phonon scheme by involving multiple scattering and phonon eigen-frequencies. These frequencies are expressed in terms of many-body correlation functions of atoms as well as of interatomic potential. The important ingredients in the present study are the pair-potential and pair-correlation functions. The most recent and sparingly used local field correlation functions are employed to investigate the influence of the screening effects on the vibrational dynamics of non-crystalline Al83Cu17 binary alloy. The results for the elastic constants like bulk modulus BT, rigidity modulus G, Poissons ratio ζ, Youngs modulus Y, Debye temperature θD, propagation velocity of elastic waves and dispersion curves are reported based on the collective modes of this binary alloys. The present results are consistent and confirm the applicability of model potential and self-consistent phonon theory for such studies.

Temperature dependent atomic transport properties of liquid Rb

A simple analytical model for atomic motion is used to obtain velocity autocorrelation function (VACF) for liquid Rb. The modified empty-core potential due to Hasegawa et al., which represents the orthogonalisation effect due to s-core states in such sp-bonded metals, is used for electron–ion interaction. The potential parameter rc is determined at different temperatures from the knowledge of structure factor. We find quantitative explanation for the density and temperature dependence of VACF and self-diffusion coefficients. The coherent behaviour of liquid Rb in terms of the dynamic structure factor employing viscoelastic theory has also been studied. Intrinsic temperature effects have been studied through damping term in the pair potential. The predicted results for VACF, cosine power spectrum, mean square displacement, diffusion and viscosity coefficients have been compared with recent available molecular dynamics (MD) data and a good agreement has been achieved.

The temperature dependent collective dynamics of liquid sodium

Liquid alkali metals show, near the melting point, an upward bending of the dispersion relation at small momentum transfer values. This so-called positive dispersion can be described within generalized hydrodynamics as a visco-elastic reaction of the liquid. There is a speculation that long-living clusters could be the physical reason behind this phenomenon. To shed light on this question a treatment of pseudopotential theory on liquid sodium was performed at different temperatures starting at the melting point. In the present study, we used the modified empty core potential due to Hasegawa et al. (J. Non-Cryst. Solids, 117/118 (1990) 300) along with a local field correction due to Ichimaru-Utsumi (IU) to explain electron-ion interaction. The potential used is composed of a full electron-ion interaction and a repulsive delta function, which represents the orthogonalisation effect due to the s core states. The temperature dependence of pair potential is calculated by using the damping term exp(-πkBTr/2kF)....

Pressure induced Structural Phase Transition in SrS

Pressure induced structural phase transition in SrS from NaCl (B1) structure to CsCl (B2) structure has been studied using plane wave pseudopotential density functional theory as implemented in Quantum Espresso code. Ultrasoft pseudopotential along with generalised gradient approximation (GGA) has been used for total energy calculation. The electronic band structure has been calculated for B1 phase of SrS. We also report the vibrational properties such as phonon frequencies along major symmetry directions using density functional perturbation theory. The phase transition pressure is calculated by comparing enthalpies of both phases and its presently calculated value is 17.95 GPa, in very good agreement with the experimental results.

The study of anharmonic properties and s-p-d hybridization in barium at extreme environment

ABSTRACT Theory of pseudopotential has been used in the present study to carry out computation of various thermodynamic parameters of barium. The role of anharmonic effect due to vibrations of lattice ions has been accounted by coupling local pseudopotential with mean field potential which has been computed using second-order perturbation theory. Contribution due to thermally excited electrons has been accounted by Mermin functional. The excellent agreement of presently computed pressure with experimental result has also been observed at which body centered cubic to hexagonal close packed structure phase transition occurs. Such success leads to conclude that the s-p-d hybridization and anharmonic effects are included properly in the presently used conjunction scheme with additional advantage of its computational simplicity.

Thermophysical properties of iridium at finite temperature

The bulk properties of materials in an extreme environment such as high temperature and high pressure can be understood by studying anharmonic effects due to the vibration of lattice ions and thermally excited electrons. In this spirit, in the present paper, anharmonic effects are studied by using the recently proposed mean-field potential (MFP) approach and Mermin functional which arise due to the vibration of lattice ions and thermally excited electrons, respectively. The MFP experienced by a wanderer atom in the presence of surrounding atoms is constructed in terms of cold energy using the local form of the pseudopotential. We have calculated the temperature variation of several thermophysical properties in an extreme environment up to melting temperature. The results of our calculations are in excellent agreement with the experimental findings as well as the theoretical results obtained by using first principle methods. We conclude that presently used conjunction scheme (MFP+pseudopotential) is simple computationally, transparent physically, and accurate in the sense that the results generated are comparable and sometimes better than the results obtained by first principle methods. Local pseudopotential used is transferable to extreme environment without adjusting its parameters.

Theoretical study of pressure dependence of transition temperature of In and Pb

Recently proposed structured local pseudopotential (PP) by Fiolhais et al. has been successfully used to compute superconducting state parameters (SSP): electron-phonon coupling strength (λ), Coulomb pseudopotential (μ*), critical temperature (Tc), effective interaction strength (N0V), isotopic effect parameter (α) and their pressure dependence of non-transition metals In and Pb as a test case. Pressure dependence of the Debye temperature has been computed by Gruneisen model. Present results are in good agreement with experimental and other theoretical results. Present study has been further extended to estimate volume (critical volume) at which λ=μ*, where Tc and N0V becomes zero. The presently used model is found to be transferable at the extreme environment without any adjustment of parameters further alongwith its simplicity and predictivity.