Related papers: Thermodynamics of the Flexible Metal-Organic Frame…
tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…
We study the free energy of \N=4 super Yang-Mills theory in the Higgs phase with a mass scale M corresponding to non-zero v.e.v. of the scalar fields. At zero temperature this theory describes a system of parallel separated extremal…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
The Helmholtz free-energy W is calculated as a function of separation distance for two molecules in a fluid, A and B, whose mutual interaction is described by a spherically symmetric potential. For the equilibrium A + B = AB occurring in a…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Understanding the phase behavior of semiconductor materials is important for applications in solid state physics and nanoscience. Accurate experimental data is often difficult to obtain due to strong kinetic effects. In this work, we…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
The formal structure of geometrical thermodynamics is reviewed with particular emphasis on the geometry of equilibria submanifolds. On these submanifolds thermodynamic metrics are defined as the Hessian of thermodynamic potentials. Links…
We consider ferroelastic first-order phase transitions with $N_{OP}$ order-parameter strains entering Landau free energies as invariant polynomials, that have $N_V$ structural-variant Landau minima. The total free energy includes (seemingly…
We have investigated the finite temperature elastic properties of AlRE (RE=Y, Tb, Pr, Nd, Dy) with B2-type structures from first principles. The phonon free energy and thermal expansion is obtained from the quasiharmonic approach based on…
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent alloys is developed. It is based on a combination of…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
We examine the resistivity and thermopower of single crystal specimens of the pyrochlore oxide Cd2Re2O7 at pressures up to 2GPa. Thermopower proves to be a sensitive tool in the study of the phase diagram of Cd2Re2O7. The 200K…
The description of the early stage of microfracture growth in a quasibrittle solid with thermodynamic positions is considered. From the most general thermodynamic performances the "principle" of minimization of free energy is received. The…
There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP,…
We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…