Related papers: Thermodynamics of the Flexible Metal-Organic Frame…
Using molecular simulation, we determine Ginzburg-Landau free energy functions for molecular fluids. To this aim, we extend the Expanded Wang-Landau method to calculate the partition functions, number distributions and Landau free energies…
We present a theory of vortex liquid-to-solid transition in homogeneous quasi 2D superconductors. The free energy is written as a functional l of density of zeroes of the fluctuating order parameter. The transition is weakly first-order and…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
In this study, we analyzed the pressure-volume ($P-V$) relationship of elements using the equation of state at an ambient temperature within the multi-megabar pressure range of 200-300 GPa. We investigated the compressibility of elements…
We examine the stiffness of the Heisenberg spin-glass (SG) model at both zero temperature (T=0) and finite temperatures ($T \ne 0$) in three dimensions. We calculate the excess energies at T=0 which are gained by rotating and reversing all…
We present a phenomenological theory for the ferromagnetic transition temperature, the magnetic susceptibility at high temperatures, and the structural distortion in the La$_{1-y}$(Ca$_{1-x}$Sr$_{x}$)$_{y}$MnO$_{3}$ system. We construct a…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
71Ga NQR, magnetization and specific heat measurements have been performed on polycrystalline Ge doped FeGa3 samples. A crossover from an insulator to a correlated local moment metal in the low doping regime and the evolution of itinerant…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…
We develop a theory of the effective disorder temperature in glass-forming materials driven away from thermodynamic equilibrium by external forces. Our basic premise is that the slow configurational degrees of freedom of such materials are…
The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…
An important step in a phospholipid membrane pore formation by melittin antimicrobial peptide is a reorientation of the peptide from a surface into a transmembrane conformation. In this work we perform umbrella sampling simulations to…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
Using a thermodynamical approach, we calculate the deformation of a spherical elastic particle placed on a rigid substrate, under zero external load, and including an ingredient of importance in soft matter: the interfacial tension of the…
We study the phase diagram of two-flavor massless QCD at finite baryon density by applying the functional renormalization group (FRG) for a quark-meson model with $\sigma, \pi$, and $\omega$ mesons. The dynamical fluctuations of quarks,…
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
This work presents a comprehensive investigation of the HH alloy PdCrAs using first - principles methods, highlighting its potential applications in various fields, including spintronics, thermoelectrics, and optoelectronics. We employed…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…