相关论文: Phase stability of Fe from first-principles: atomi…
We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Ne\'el) temperatures, and good…
With the help of first principles calculation method based on the density functional theory we have investigated the structural, elastic, mechanical properties and Debye temperature of Fe2ScM (M = P and As) compounds under pressure up to 60…
Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…
Reactive single-step hot-pressing at 1473 K and 35 MPa for 4 h produces dense, bulk, near single-phase, low-cost and low-criticality Fe$_2$Al$_{1.15}$B$_2$ and Fe$_2$Al$_{1.1}$B$_2$Ge$_{0.05}$Ga$_{0.05}$ MAB samples, showing a second-order…
We apply a general first-principles approach to derive the phase diagram of metallic Lithium at ambient pressure between 0 and 350 K, including identification of candidate phases. We use ab initio random structure searching (AIRSS) to…
The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different…
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenberg model, magnetic exchange coupling parameters widely used…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
The specific heat and thermodynamics of ${\rm Fe}_2{\rm P}$ single-crystals around the first order paramagnetic (PM) to ferromagnetic (FM) phase transition at $T_{\rm C} = 217 \,{\rm K}$ are empirically investigated. The magnitude and…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in…
We determine the equation of state of 2+1-flavor QCD with physical quark masses, in the presence of a constant (electro)magnetic background field on the lattice. To determine the free energy at nonzero magnetic fields we develop a new…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
Comparison of free energies between different phases and different compositions underlies the prediction of alloy phase diagrams. To allow direct comparison, consistent reference points for the energies or enthalpies are required, and the…
We have investigated the role of temperature and magnetic effects on the stacking-fault energy (SFE) in pure austenitic iron based on Density Functional Theory (DFT) calculations. Using the axial next-nearest-neighbor Ising (ANNNI) model,…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
Intermetallic compounds R2Fe17 are perspective for applications as permanent magnets. Technologically these systems must have Curie temperature Tc much higher than room temperature and preferably have easy axis anisotropy. At the moment…