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Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
Results of high resolution x-ray diffraction experiments are presented for single crystals of the spin gap compound BaCuSi$_2$O$_6$ in the temperature range from 16 to 300 K. The data show clear evidence of a transition from the room…
Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference…
A continuum model of crystalline solid equilibrium is presented in which the underlying periodic lattice structure is taken explicitly into account. This model also allows for both point and line defects in the bulk of the lattice and at…
We propose a model for addressing the superfluidity of two different Fermi species confined in a bilayer geometry of square optical lattices. The fermions are assumed to be molecules with interlayer s-wave interactions, whose dipole moments…
Two-color lattice QCD with N_f=4 staggered fermion degrees of freedom (no rooting trick is applied) with equal electric charge q is studied in a homogeneous magnetic background field B and at non-zero temperature T. In order to circumvent…
We present a minimal Landau theory of plastic-to-crystal phase transitions in which the key components are a multipole-moment order parameter that describes the orientational ordering of the constituent molecules, coupling between such…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
We report on our finite temperature 2+1 flavor lattice QCD simulation to study the thermodynamic properties of QCD near the (pseudo) critical point employing $N_T=12$ and $16$. The simulation points are chosen along the lines of constant…
A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…
First-principles calculations are employed to explore avenues to increase the N\'eel temperature ($T_{\mathrm{N}}$) of the magnetoelectric antiferromagnet Cr$_2$O$_3$ through doping. Employing the hybrid functional method, we calculate the…
We consider a gas of neutral fermions trapped in a specific optical trap that provides a tight confinement of a Fermi gas in a torus with a potential periodic along the azimuthal direction. The effective model is interacting fermions moving…
Through advanced experimental techniques on CrI$_{3}$ single crystals, we derive a previously not discussed pressure-temperature phase diagram. We find that $T_{c}$ increases to $\sim$ 66\,K with pressure up to $\sim$ 3\,GPa followed by a…
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…
The Breit-Pauli R-matrix method developed under the Iron Project has been used to obtain extensive sets of oscillator strengths and transition probabilities for dipole allowed and intercombination fine structure transitions in carbon like…
The temperature dependence of the London penetration depth,lambda(T), was measured in both single crystal and polycrystalline MgB_2 samples by a high-resolution, radio frequency technique. A clear exponential temperature dependence of…
A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO$_3$ (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer energy surface around the cubic reference structure, in…
Yb$_2$Si$_2$Al may be a prototype for exploring different aspects of the Shastry-Sutherland lattice, formed by planes of orthogonally coupled Yb ions. Measurements of the magnetic susceptibility find incoherently fluctuating Yb$^{3+}$…
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…