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We study commensuration-driven torques and angle locking in double-moir\'e trilayer hexagonal boron nitride (hBN) and graphene heterostructures using large-scale atomistic relaxations. In twisted trilayer hBN (t3BN) homostructures,…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
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…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
A series of new Cr$_{5+x}$Mo$_{35-x}$W$_{12}$Re$_{35}$Ru$_{13}$C$_{20}$ high-entropy alloys (HEAs) have been synthesized and characterized by x-ray diffraction, scanning electron microscopy, electrical resistivity, magnetic susceptibility…
The electronic structure of pure niobium and the niobium-titanium alloy Nb$_{0.44}$Ti$_{0.56}$ in the bcc-phase at pressures up to $250$ GPa is investigated, to reveal possible factors conducing toward the robust superconductivity reported…
We perform density functional calculations to investigate the structure of the inter-metallic alloy FeRh under epitaxial strain. Bulk FeRh exhibits a metamagnetic transition from a low-temperature antiferromagnetic (AFM) phase to a…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Evolutionary searches predicted a number of ternary phases that could be synthesized at pressures of 100-300~GPa. $P6_3/mmc$ CaSH$_2$, $Pnma$ CaSH$_2$, $Cmc2_1$ CaSH$_6$, and $I\bar{4}$ CaSH$_{20}$ were composed of a Ca-S lattice along with…
Thermoelectric (Bi1-x Sbx)2Te3 (BST-x) compounds with x=0.2, 0.7 and 0.9 have been studied using synchrotron angle-dispersive powder x-ray diffraction in a diamond anvil cell up to 25 GPa (at room temperature). The results clearly indicate…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
Refractory high entropy alloys containing elements from the Ti, V and Cr columns of the periodic table form body centered cubic (BCC) structures. Elements from the Ti column are noteworthy because they take the BCC structure at high…
We numerically and experimentally achieve quasi-bound states in the continuums (BICs) with high-Q factors in the free-standing metal complementary periodic cross-shaped resonators (CPCRs) at terahertz (THz) frequencies. Such induced…
Derivative structural polytypes coexisting with the rhombohedral A7 structure of elemental bismuth (Bi) have been discovered at ambient condition, based on microstructure analyses of pure Bi samples treated under high pressure and high…
X-ray powder diffraction, electrical resistivity, magnetization, and thermodynamic measurements were conducted to investigate the structure and superconducting properties of TiHfNbTaMo, a novel high-entropy alloy possessing a valence…
New boron subnitride B50N2 has been synthesized by crystallization from the B-BN melt at 5 GPa, and its structure has been refined using Rietveld analysis. B50N2 crystallizes in the tetragonal space group P-4n2 with unit cell parameters a =…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…