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Long range order and symmetry in heterogeneous materials architected on crystal lattices lead to elastic and inelastic anisotropies and thus limit mechanical functionalities in particular crystallographic directions. Here, we present a…
We demonstrate the emergence of a robust tetrahedral magnetic ground state in monolayer graphene doped to the van Hove singularity (vHS). This noncoplanar, gapped spin configuration - featuring four equally inclined moments - has been…
As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity…
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Traditional simulations of such systems at length-scales relevant to…
Monolayers of anisotropic cells exhibit long-ranged orientational order and topological defects. During the development of organisms, orientational order often influences morphogenetic events. However, the linkage between the mechanics of…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
The growth and microstructural properties of ternary monolayers of two-dimensional hexagonal materials are examined, including both individual two-dimensional crystalline grains and in-plane heterostructures, multijunctions, or…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
We report a coherent layer-by-layer high-order harmonic generation (HHG) build-up in artificially stacked transition metal dichalcogenides (TMDC) crystals in their various stacking configurations. In the experiments, millimeter-sized single…
Based on neutron wide-angle diffraction and small-angle neutron scattering experiments, we show that there is a correlation between the preparational conditions of amorphous ice structures, their microscopic structural properties, the…
Understanding and optimizing polysulfide adsorption and conversion processes are critical to mitigating shuttle effects and sluggish redox kinetics in lithium-sulfur batteries (LSBs). Here, we introduce a machine-learning-accelerated…
Hexagonal layered crystalline materials, such as graphene, boron nitride, tungsten sulfate, and so on, have attracted enormous attentions, due to their unique combination of atomistic structures and superior thermal, mechanical, and…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…
The lattice gas model of condensation in a heterogeneous pore system, represented by a random graph of cells, is studied using an exact analytical solution. A binary mixture of pore cells with different coordination numbers is shown to…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…