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We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
The equilibrium phase diagram of a two-dimensional Ising model with competing exchange and dipolar interactions is analyzed using a Monte Carlo simulation technique. We consider the low temperature region of the (delta,T) phase diagram…
Alloying is a successful strategy for tuning the phases and properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs). To accelerate the synthesis of new TMDC alloys, we present a method for generating…
Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte-Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that…
The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…
Building usefully coherent superconducting quantum processors depends on reducing losses in their constituent materials. Tantalum, like niobium, has proven utility as the primary superconducting layer within highly coherent qubits. But,…
Exploring new topological materials with large topological nontrivial bandgaps and simple composition is attractive for both theoretical investigation and experimental realization. Recently alpha tin ({\alpha}-Sn) has been predicted to be…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…
A key challenge for the practical application of metal halide perovskites (MHPs) is the instability of the desired perovskite phase relative to the optically non-active $\delta$ phase. To determine the phase stability, we previously…
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase…
We report the discovery of a temperature induced phase transition between the \alpha and \beta structures of antimonene. When antimony is deposited at room temperature on bismuth selenide, it forms domains of \alpha-antimonene having…
Aiming at increasing the yield strength of transformation and twinning induced plasticity (TRIP and TWIP) titanium alloys, a dual-phase $\alpha$/$\beta$ alloy is designed and studied. The composition Ti 7Cr 1.5Sn (wt.%) is proposed, based…
The phase relations in boron have been investigated at high pressure and high temperature using a multianvil apparatus, and the quenched sample has been analyzed by x-ray diffraction, Raman spectra and transmission electron microscopy. We…
In many magnetized, dilute astrophysical plasmas, thermal conduction occurs almost exclusively parallel to magnetic field lines. In this case, the usual stability criterion for convective stability, the Schwarzschild criterion, which…
A C14 Nb0.975Fe2.025 Laves phase compound was investigated aimed at determining the H-T magnetic phase diagram. Magnetization, M, and AC magnetic susceptibility measurements were performed. Concerning the former field-cooled and…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
A stack of titanium foils was irradiated with 136 MeV 136Xe to study microstructure damage and phase stability of titanium upon irradiation. X- ray diffraction, scanning electron microscopy/energy dispersive spectroscopy and atomic force…
A new method of combined loading was developed for manufacturing large - scale ingot of alpha-beta titanium alloy Ti-6Al-4V with the diameter of the gauge 120 mm and the length 300 mm. The process includes torsion with simultaneous tensile…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…