Related papers: The molybdenum-titanium phase diagram evaluated fr…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…
A model of two-species bosons moving on the sites of a lattice is studied at nonzero temperature, focusing on magnetic order and superfluid-insulator transitions. Firstly, Landau theory is used to find the general structure of the phase…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
$\alpha$-Li$_3$PS$_4$ is a promising solid-state electrolyte with the highest ionic conductivity among its polymorphs. However, its formation presents a thermodynamic paradox: the $\alpha$-phase is the equilibrium phase at high temperature…
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…
We present a study of both the ``Iterative Procedure'' and the ``$\beta \to \beta'$ transformation'', proposed by Tsallis et al (Physica A261, 534) to find the probabilities $p_i$ of a system to be in a state with energy $\epsilon_i$,…
We theoretically study the structure of a stationary soliton in the polar phase of spin-1 Bose--Einstein condensate in the presence of quadratic Zeeman effect at zero temperature. The phase diagram of such solitons is mapped out by finding…
The B-Pt alloy system contains several Pt-rich phases exhibiting complex structures, many with partial site occupation. It also exhibits a deep (nearly 1000 degrees C) eutectic. We evaluate the ab-initio total energies of the crystalline…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations…
It has been recently established by NMR techniques that in the high temperature cubic phase of BaTiO$_3$ the Ti ions are not confined to the high symmetry cubic sites, but rather occupy one of the eight off-center positions along the…
LiB, a predicted layered compound analogous to the MgB$_2$ superconductor, has been recently synthesized via cold compression and quenched to ambient pressure, yet its superconducting properties have not been measured. According to prior…
We report a comprehensive experimental investigation of the phase diagram of ammonia hemihydrate (AHH) in the range of 2-30 GPa and 300-700 K, based on Raman spectroscopy and x-ray diffraction experiments and visual observations. Four solid…
In steels and single-crystal superalloys the control of the formation of topologically close-packed (TCP) phases is critical for the performance of the material. The structural stability of TCP phases in multi-component transition-metal…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
The method of lowest-order constrained variational, which predicts reasonably the nuclear matter semi-empirical data is used to calculate the equation of state of beta-stable matter at finite temperature. The Reid soft-core with and without…