Related papers: The molybdenum-titanium phase diagram evaluated fr…
Titanium and its alloys are technologically important materials that display a rich phase behaviour. In order to enable large-scale, realistic modelling of Ti and its alloys on the atomistic scale, Machine Learning Interatomic Potentials…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense than diamond and compressible into \beta-tin phase (tI4) was…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments up to the Mbar region give very low melting slopes dT_m/dP,…
We have varied the disorder in a two-dimensional electron system in silicon by applying substrate bias. When the disorder becomes sufficiently low, we observe the emergence of the metallic phase, and find evidence for a metal-insulator…
Gallium (Ga) displays several metastable phases. Superconductivity is strongly enhanced in the metastable $\mathrm{\beta}$-Ga with a critical temperature $T_\mathrm{c}= 6.04(5)\,\mathrm{K}$, while stable $\mathrm{\alpha}$-Ga has a much…
Boron-doped molybdenum silicides have been already recognized as attractive candidates for space and ground ultra-high temperature applications far beyond limits of state-of-the-art nickel based superalloys. In this work, we are exploring a…
There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…
Formation of phases during the solid state synthesis of the barium-modified NBT solid solutions, with substitutions of zirconium and tin ions for titanium are investigated. The synthesis is a multi-step process which is accompanied by the…
We present a detailed study of the superconducting properties in the beta-phase Mo$_{1-x}$Re$_x$ (x = 0.25 and 0.4) solid solution alloys pursued through magnetization and heat capacity measurements. The temperature dependence of the upper…
We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple…
Beta gallium oxide ($\beta$-Ga$_2$O$_3$) shows significant promise in the high-temperature, high-power, and sensing electronics applications. However, long-term stable metallization layers for Ohmic contacts at high temperature present…
Phase-pure synthesis has been a major challenge for metal oxynitrides due to their sensitivity to synthesis conditions and the limited understanding of the underlying thermodynamics. The beta-phase tantalum oxynitride (beta-TaON), a…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…