相关论文: First Principles Modeling of the Temperature Depen…

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…

We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…

We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…

First principles phase diagram calculations, that included van der Waals interactions, were performed for the bulk transition metal dichalcogenide system $(1-X) \cdot WS_{2} - (X) \cdot WTe_{2}$. To obtain a converged phase diagram, a…

This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…

In framework of linear $\sigma$-model (LSM) with three quark flavors, the chiral phase-diagram at finite temperature and density is investigated. At temperatures higher than the critical temperature ($ T_c $), we added to LSM the gluonic…

A model of charged hole-pair bosons, with long range Coulomb interactions and very weak interlayer coupling, is used to calculate the order parameter -Phi- of underdoped cuprates. Model parameters are extracted from experimental superfluid…

We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of…

. This study is devoted in the search of a model describing the best possible liquid and solid phases of the systems Cd-Te, Hg-Te, and Cd-Hg-Te. For the liquid phases, we used the model of Sub-regular Associated Solution (S.A.S).…

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…

The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…

First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system $\alpha HfO_{X} ($\alpha Hf[ ]_{1-X}O_{X}$; [ ]=Vacancy; $0 \leq X \leq 1/2$). The cluster…

In the present study, two-different reduced-order models are proposed for $\text{H}_2\left(\text{X}^1\Sigma_g^+\right)$+$\text{H}\left({}^2\text{S}\right)$ system by leveraging first-principle quasi-classical trajectory simulations and…

Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…

Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…

The object of this study is a cell model with Curie-Weiss interaction potential. We have already proved the possibility of a mathematically rigorous transition from a continuous system of interacting particles to such a model and made an…

Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…

A one-dimensional, dynamic, two-phase, isothermal model of proton exchange membrane fuel cell systems using a finite-difference approach has been developed. This model balances the simplicity of lumped-parameter models with the detailed…