Related papers: Formation and Stability of Ordered and Disordered …
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
We demonstrate that the Ba-induced Si(111)3x2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas…
Phase diagrams of [001] and [110] field-cooled (FC) (1-x)Pb(Mg1/3Nb2/3O3)-xPbTiO3 or PMN-xPT crystals have been constructed, based on high-resolution x-ray diffraction data. Comparisons reveal several interesting findings. First, a region…
A four-state model is proposed for description of the sequence of phase transitions in ferroelectric crystals of DMAGaS and DMAAlS type. The ordering processes in the subsystems of DMA groups are considered as a main reason of such…
We establish the phase diagram of the disordered three-dimensional Bose-Hubbard model at unity filling, which has been controversial for many years. The theorem of inclusions, proven in Ref. [1], states that the Bose glass phase always…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
Composition-driven structural transitions in Bi1-xCaxFe1-xMnxO3 ceramics prepared by the tartaric acid modified sol-gel technique have been studied to analyze its effect on the magnetic properties of bismuth ferrite (BiFeO3). It was…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…
Accurate values of electric dipole (E1) amplitudes along with their uncertainties for a number of transitions among low-lying states of Mg$^+$, Ca$^+$, Sr$^+$, and Ba$^+$ are listed by carrying out calculations using a relativistic…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Exploiting Landau's theory of phase transformations, defining an original order parameter and using the phenomenological transformation temperatures, it is reported that it is possible to describe in a global approach the conditions for the…
We analyse the phase transition between the Bragg Glass and the Disordered phase in the vortex lattice in type-II superconductors, both by analytical computations and experimental investigations. It is known that if the Peak Effect can be…
Cementite-type carbides are of interest for magnetocaloric applications owing to their temperature- or pressure-induced magnetic phase transition. Here, using first-principles calculations, we investigate the magnetism and the magnetic…
The phenomenon of metastability can shape dynamical processes on all temporal and spatial scales. Here, we induce metastable dynamics by pumping ultracold bosonic atoms from the lowest band of an optical lattice to an excitation band, via a…
Serpentine minerals are important components of metamorphic rocks and promising geo-materials for nanotechnology. Lizardite, the most abundant serpentine mineral, can be transformed into chlorite during metamorphism. This intriguing phase…
The role of phase separation in the emergence of superconductivity in alkali metal doped iron selenides A$_{x}$Fe$_{2-y}$Se$_{2}$ (A = K, Rb, Cs) is revisited. High energy X-ray diffraction and Monte Carlo simulation were used to…