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

Electronic and magnetic properties of Ga$_{1-x}$Mn$_{x}$As, obtained from first-principles calculations employing the hybrid HSE06 functional, are presented for $x=6.25\%$ and $12.5\%$ under pressures ranging from 0 to 15 GPa. In agreement…

Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…

Gradients in free energies are the driving forces of physical and biochemical systems. To predict free energy differences with high accuracy, Molecular Dynamics (MD) and other methods based on atomistic Hamiltonians conduct sampling…

This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…

We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…

We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…

The temperature dependent stability of the magnetic phases of FeRh were investigated by means of total energy calculations with magnetic disorder treated within the uncompensated disordered local moment (uDLM) approach. In addition, Monte…

The main objective of this paper is to study thermodynamics and stability of static electrically charged Born-Infeld black holes in AdS space in D=4. The Euclidean action for the grand canonical ensemble is computed with the appropriate…

Magnetic properties of four sigma-phase Fe_(100-x)V_x samples with 34.4<x<55.1 were investigated by Mossbauer spectroscopy and magnetic measurements in the temperature interval 5-300 K. Four magnetic quantities viz. hyperfine field, Curie…

Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…

Computing phase diagrams of model systems is an essential part of computational condensed matter physics. In this paper we discuss in detail the interface pinning (IP) method for calculation of the Gibbs free energy difference between a…

Free energy calculations of two crystalline phases of the molecular compound S8 were performed via molecular dynamics simulations of these crystals. The elemental sulphur S8 molecule model used in our MD calculations consists of a…

Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…

Doping of the band insulator FeS$_2$ with Co on the Fe site introduces a small density of itinerant carriers and magnetic moments. The lattice constant, AC and DC magnetic susceptibility, magnetization, and specific heat have been measured…

We have calculated from first principles the electronic structure of 0.5 monolayer upto 5 monolayer thick Fe layers on top of a GaAs (100) surface. We find the Fe magnetic moment to be determined by the Fe-As distance. As segregates to the…

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…

The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…

Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…

Phase diagrams serve as a highly informative tool for materials design, encapsulating information about the phases that a material can manifest under specific conditions. In this work, we develop a method in which Bayesian inference is…

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…