相关论文: Prediction of entropy stabilized incommensurate ph…
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…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Phase transitions are one of the most interesting natural phenomena. For finite systems, one of the concerns in the topic is how to classify a specific transition as being of first, second, or even of a higher order, according to the…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
A generic property of a first-order phase transition in equilibrium, and in the limit of large entropy per unit of conserved charge, is the smallness of the isentropic speed of sound in the ``mixed phase''. A specific prediction is that…
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…
Phase transitions of first and second order can easily be distinguished in small systems in the microcanonical ensemble. Configurations of phase coexistence, which are suppressed in the canonical formulation, carry important information…
According to the dynamic van der Waals theory, we propose a thermodynamically consistent model for non-isothermal compressible two-phase flows with contact line motion. In this model, fluid temperature is treated as a primary variable,…
We study the thermodynamics of clean structures composed of superconductor (S) and ferromagnet (F) layers and consisting of one or more SFS junctions. We use fully self consistent numerical methods to compute the condensation free energies…
The magnetic field and temperature dependencies of the magnetic moments of superconducting crystals of ${\rm V_{3}Si}$ have been studied. In a constant magnetic field and at temperatures somewhat below the superconducting transition…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
An axial next-nearest-neighbor Ising (ANNNI) model is studied by using the non-equilibrium relaxation method. We find that the incommensurate stripe phase between the ordered phase and the paramagnetic phase is negligibly narrow or may…
The miscibility condition for a binary mixture of two interacting Bose-Einstein condensates is shown to be deeply affected by interaction driven thermal fluctuations. These give rise to a first order phase transition to a demixed phase with…
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…
We present new results for the ordering process of a two-dimensional Ising model with anisotropic frustrating next-nearest-neighbor interactions. We concentrate on a specific wide temperature and parameter region to confirm the existence of…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
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…
In coupled rotor models which describe identical rotating nuclei the nuclear spin states restrict the possible angular momenta of each molecule. There are two mean-field approaches to determining the orientational phase diagrams in such…