相关论文: Phase stability of Fe from first-principles: atomi…

{\em Ab initio} techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and…

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…

The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…

The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…

We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…

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…

This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…

We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…

To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…

We present an \textit{ab-initio} disordered local moment theory for the Gibbs free energy of a magnetic material. Two central objects are calculated: the lattice Fourier transform of the direct local moment - local moment correlation…

There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…

Temperature-dependent magnetic properties of Nd$_2$Fe$_{14}$B permanent magnets, i.e., saturation magnetization $M_\text{s}(T)$, effective magnetic anisotropy constants $K_i^\text{eff}(T)$ ($i=1,2,3$), domain wall width $\delta_w(T)$, and…

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…

We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…

The solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical free energy methods, such as…

Ultrafast magnetization dynamics are governed by energy flow between electronic, magnetic, and lattice degrees of freedom. A quantitative understanding of these dynamics must be based on a model that agrees with experimental results for all…

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…

In this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab-initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin…