相关论文: Phase stability of Fe from first-principles: atomi…
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We apply four different models, including physically relevant…
Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation…
The different magnetic phases of the intermetallic compound Nd$_5$Ge$_3$ are studied in terms of the specific heat, in a broad range of temperatures (350~mK--140~K) and magnetic fields (up to 40 kOe). The expected $T^{3}$ and $T^{3/2}$…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
The kinetic energy of the fluid shell in the cosmological first-order phase transition is crucial for predicting the gravitational wave signals generated by the sound wave mechanism. We propose a model-dependent method to calculate the…
We propose a method, Temperature Integration, which allows an efficient calculation of free energy differences between two systems of interest, with the same degrees of freedom, which may have rough energy landscapes. The method is based on…
The effects of post-synthesis annealing temperature on arc-melted samples of Fe$_{3}$Ga$_{4}$ has been studied to investigate changes in crystallographic and magnetic properties induced by annealing. Results show a significant trend in the…
In this study, variations with respect to temperature of the increments of enthalpy and Gibbs energy, arising in the dissolution of proteins in water, have been investigated by the methods of statistical thermodynamics. In this formalism,…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
In this work a first attempt is made to extract the Equation of State (EoS) using experimental results of the $\phi$ meson produced in nuclear collisions at AGS, SPS and RHIC energies. The data are confronted to simple thermodynamic…
We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
The free energy of barium titanate is computed around the Curie temperature as a function of polarization from the first-principles derived effective hamiltonian of Zhong, Vanderbilt and Rabe [Phys. Rev. Lett. 73, 1861 (1994)], through…