Related papers: PHASEGO: A toolkit for automatic calculation and p…
We investigate the evolution of the electroweak phase transition, using a one-Higgs effective potential that can be regarded as an approximation for the Minimal Supersymmetric Standard Model. The phase transition occurs in a small interval…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
The increasing demand for renewable energy and shortage of resources in today's world has been stimulating researchers to explore means for the extraction of energy from wasted heat sources. Thermoelectric materials can convert thermal…
We present a semi-analytical free-energy model aimed at characterizing the thermodynamic properties of dense fluid helium, from the low-density atomic phase to the high-density fully ionized regime. The model is based on a free-energy…
Improvements in the thermoelectric properties of Half-Heusler materials have been achieved by means of a micrometer-scale phase separation that increases the phonon scattering and reduces the lattice thermal conductivity. A detailed study…
We study thermodynamic consequences of the hidden Bose-Einstein singularities, which have been predicted to cause a pseudogap phase, based on quantum field theory of ordered phases. Starting from the Luttinger-Ward functional for the grand…
We improve on the Popov theory for partially Bose-Einstein condensed atomic gases by treating the phase fluctuations exactly. As a result, the theory becomes valid in arbitrary dimensions and is able to describe the low-temperature…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
The perturbative expansion introduced by Zwanzig [R. W. Zwanzig, J. Chem. Phys. {\bf 22}, 1420 (1954)] expresses the difference in Helmholtz free energy between a system of interest and that of a reference system as series of cumulants…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
Phase-transition-based luminescent thermometers are characterized by two inherent limitations: a narrow thermal operating range and the presence of a hysteresis loop in the thermometric parameter. In this work, we demonstrate that…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
We study dynamical aspects of the plane-wave matrix model at finite temperature. One-loop calculation around general classical vacua is performed using the background field method, and the integration over the gauge field moduli is carried…
The holographic dual of a finite-temperature gauge theory with a small number of flavours typically contains D-brane probes in a black hole background. We have recently shown that these systems undergo a first order phase transition…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…
According to x-ray diffraction (XRD) measurements, PbTiO$_3$ undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements…
A non-isothermal phase field model that captures both displacive and diffusive phase transformations in a unified framework is presented. The model is developed in a formal thermodynamic setting, which provides guidance on admissible…