相关论文: First Principles Phase Diagram Calculations for th…

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system \alpha ZrOX (\alpha Zr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The cluster expansion method was used to do a ground…

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…

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…

As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)$\cdot$MoS$_{2}$-(X)$\cdot$MoTe$_{2}$. Surprisingly, the predicted phase diagram has at least two ordered…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

I review some numerical ways to determine the parameters of systems close to a first order phase transition point: energy and specific heat of the coexisting phases and interface tension. Numerical examples are given for the 2-d $q$ states…

Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We identify a wide range of gas-phase conditions comprising near…

We present an approximate gap equation for different crystalline structures of the LOFF phase of high density QCD at T=0. This equation is derived by using an effective condensate term obtained by averaging the inhomogeneous condensate over…

The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential - the classical zero-temperature limit of the…

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…

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…

We study the structure of the phase diagram for systems consisting of 2- and 3- level particles dipolarly interacting with a 1-mode electromagnetic field, inside a cavity, paying particular attention to the case of a finite number of…

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…

Phase diagram of Na$_x$CoO$_2$ (x $\gtrsim$ 0.71) has been reinvestigated using electrochemically fine tuned single crystals. Both phase separation and staging phenomena as a result of sodium multi-vacancy cluster ordering have been found.…

We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…

The one dimensional spin system consisted of triangular $S=1/2$ $XXZ$ Heisenberg clusters alternating with single Ising spins is considered. Partition function of the system is calculated exactly within the transfer--matrix formalism. T=0…

The methodology of deriving an adatom lattice-gas Hamiltonian (LGH) from first principles (FP) calculations is revisited. Such LGH cluster expansions compute a large set of lateral pair-, trio-, quarto interactions by solving a set of…

The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…

A general procedure is established to calculate the quantum phase diagrams for finite matter-field Hamiltonian models. The minimum energy surface associated to the different symmetries of the model is calculated as a function of the…