Related papers: The molybdenum-titanium phase diagram evaluated fr…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
The recent discovery of extreme magnetoresistance in LaSb introduced lanthanum monopnictides as a new platform to study topological semimetals (TSMs). In this work we report the discovery of extreme magnetoresistance in LaBi, confirming…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
The ground-state properties of spin-polarized tritium T$\downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {\em ab initio} T$\downarrow$-T$\downarrow$ interatomic potential we have…
Additive manufacturing has been vastly applied to fabricate various structures of nickel-titanium (NiTi) shape memory alloys due to its flexibility to create complex structures with minimal defects. However, the microstructure heterogeneity…
Melting and solidification processes, intertwined with convective flows, play a fundamental role in geophysical contexts. One of these processes is the formation of melt ponds on glaciers, ice shelves, and sea ice. It is driven by solar…
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vibrational and the electronic thermal excitations…
The melting transitions of a colloidal lattice confined to a two-dimensional ($2D$) periodic substrate of square symmetry are studied using Monte Carlo simulations. When the strengths of interparticle and particle-substrate interactions are…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
We present a kinetic model for solid state phase transformation (alpha<-->beta) of common zirconium alloys used as fuel cladding material in light water reactors. The model computes the relative amounts of beta or alpha phase fraction as a…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The thermodynamic properties of {\alpha}-Al and other phases (GP zones, {\theta}'', {\theta}' and {\theta}) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion formalism in combination with…
The bismuth-halide Bi$_4$I$_4$ undergoes a structural transition around $T_P\sim 300$K, which separates a high-temperature $\beta$ phase ($T>T_P$) from a low-temperature $\alpha$ phase ($T<T_P$). $\alpha$ and $\beta$ phases are suggested to…
We use quantum Monte Carlo simulations to determine the finite temperature phase diagram and to investigate the thermal and quantum melting of stripe phases in a two-dimensional hard-core boson model. At half filling and low temperatures…
Ruthenium-based B2 intermetallics are promising for refractory superalloys but are limited by the trade-off between high thermodynamic stability and elastic precipitation strain. We present a physics-guided machine learning framework…
We realize laser cooling and trapping of titanium (Ti) atoms in a mangeto-optical trap (MOT). While Ti does not possess a transition suitable for laser cooling out of its $\mathrm{3d^24s^2}$ $\mathrm{a^3F}$ ground term, there is such a…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…