相关论文: First-principles based Landau-Devonshire potential…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi…
The temperature phase transition in the $N$-component scalar field theory with spontaneous symmetry breaking is investigated using the method combining the second Legendre transform and with the consideration of gap equations in the extrema…
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…
Discrete lattice simulations of an one-dimensional phi^4 theory coupled to an external heat bath are being carried out. Great care is taken to remove the effects of lattice discreteness and finite size and to establish the correct…
We compute the leading and next--to--leading corrections to the finite temperature scalar potential for a 3+1 dimensional $\phi^4$ theory using a systematic $1/N$ expansion. Our approach automatically avoids problems associated with…
In a convex domain $\O\subset\R^3$, we consider the minimization of a 3D-Ginzburg-Landau type energy $E_\v(u)=1/2\int_\O|\n u|^2+\frac{1}{2\v^2}(a^2-|u|^2)^2$ with a discontinuous pinning term $a$ among $H^1(\O,\C)$-maps subject to a…
In the current work an equation of state model with a first-order phase transition for astrophysical applications is presented. The model is based on a two-phase approach for quark-hadron phase transitions, which leads by construction to a…
We test the validity of some widely used phenomenological criteria for the localization of the fluid-solid transition thresholds against the phase diagrams of particles interacting through the exp-6, inverse-power-law, and Gaussian…
We consider the finite temperature effective potential of the standard model at the one-loop level in four dimensions by taking account of two kinds of order parameters, the Higgs vacuum expectation value and the zero modes of gauge fields…
In this work we give a characterisation of first order phase transitions as equilibrium processes on the thermodynamic phase space for which the Legendre symmetry is broken. Furthermore, we consider generalised theories of thermodynamics,…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
Ginzburg-Landau theory describes phase transitions as the competition between energy and entropy: The ordered phase has lower energy, while the disordered phase has larger entropy. When heating the system, ordering is reduced entropically…
The new approach to the microscopic description of the phase transitions starting from the only first principles was developed on an example of the transition normal metal-superconductor. This means mathematically, that the free energy is…
The temperature induced phase transition is investigated in the one-component scalar field \phi^4 model on a lattice by using Monte Carlo simulations. Using the GPGPU technology a huge amount of data is collected that gives a possibility to…
In a recent work we have proposed a perturbative approach for the study of the phase transition of pure Yang-Mills theories at finite temperature. This is based on a simple massive extension of background field methods in the Landau-DeWitt…
A nonlocal Landau-type free energy functional of the spin density is developed to model the large variety of magnetic states which occur in the magnetic field-temperature phase diagram of magnetoelectric CuFeO$_2$. Competition among…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have parameterized the third-generation Charge Optimized Many-Body…