Related papers: First principles evaluation of phase stability in …
The ground state and thermodynamic properties of spin-1 and spin-3/2 chains are investigated via exactly solved su(3) and su(4) models with physically motivated chemical potential terms. The analysis involves the Thermodynamic Bethe Ansatz…
The spin-1 quantum Ising systems with three-spin interactions on two-dimensional triangular lattices are studied by mean-field method. The thermal variations of order parameters and phase diagrams are investigated in detail. The stable,…
We use holography to study the spinodal instability of a four-dimensional, strongly-coupled gauge theory with a first-order thermal phase transition. We place the theory on a cylinder in a set of homogeneous, unstable initial states. The…
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…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…
This paper is devoted to the mathematical analysis of a thermomechanical model describing phase transitions in terms of the entropy and order structure balance law. We consider a macroscopic description of the phenomenon and make a…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
We consider a strongly nonlinear PDE system describing solid-solid phase transitions in shape memory alloys. The system accounts for the evolution of an order parameter (related to different symmetries of the crystal lattice in the phase…
We study various dynamical aspects of systems possessing a first order phase transition in their phase diagram. We isolate three qualitatively distinct types of theories depending on the structure of instabilities and the nature of the low…
An assessment of the Sn unary system is presented. First, the literature on phase equilibria, the thermodynamic properties, the volume and related properties, and shock compression of tin is thoroughly reviewed. Second, the Sn system is…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
Here we study the emergence of different Symmetry-Protected Topological (SPT) phases in a spin-2 quantum chain. We consider a Heisenberg-like model with bilinear, biquadratic, bicubic, and biquartic nearest-neighbor interactions, as well as…
Specific heat studies of the Sr$_{1-x}$Ba$_x$Mn$_{1-y}$Ti$_y$O$_3$ polycrystalline samples performed by the relaxation and DSC methods over the temperature range 2 - 450 K are reported. Anomalies accompanying the…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
We construct a family of integrable vertex model based on the typical four-dimensional representations of the quantum group deformation of the Lie superalgebra $sl(2|1)$. Upon alternation of such a representation with its dual this model…
First order phase transitions, where one phase replaces another by virtue of a simple crossing of free energies, are best known between solids, liquids and vapours, but they also occur in a wide range of other contexts, including even…
We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are…
Strongly correlated quantum many-body systems at low dimension exhibit a wealth of phenomena, ranging from features of geometric frustration to signatures of symmetry-protected topological order. In suitable descriptions of such systems, it…