材料科学
The topology of nanoporous metals is crucial for determining their mechanical response. In this work, we generated 6,000 gold and 422 silver nanoporous structures and calculated three components of elastic modulus with Molecular Dynamics…
The phase-change material antimony sulfide (Sb$_2$S$_3$) relies on rapid and reversible phase transitions between crystalline and amorphous states, which are critical for their performance in data storage and photonics applications. In this…
Understanding the competition between first-layer lateral expansion and second-layer nucleation is essential for layer-controlled graphene growth via chemical vapor deposition (CVD). Building on our previous phase diagram framework based on…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
Optically addressable spin defects in hexagonal boron nitride hold promise for room-temperature quantum technologies, but their microscopic identities remain largely unknown. Using first principles calculations, we show that coupled spin…
Triple junctions, line defects formed by the intersection of different grain boundaries, exist within all polycrystalline materials. While it has long been recognized that triple junctions could play an important role in microstructural…
A design and implementation of "in-cell" magnetic refrigeration to achieve sub-10 mK temperatures T in cryogen-free dilution refrigerators is presented. The ultra low temperatures below 5 mK are attained in finite magnetic fields B up to 1…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…
We present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with global dataset-aware filtering: a…
Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although…
We introduce a holonomy-based geometric diagnostic for birefringence-derived director fields and apply it to stress-induced ferroelectric SrTiO$_3$. Treating the director as a line field in $\mathbb{R}P^2$, we define a holonomy angle…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…
Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in…
Density functional theory calculations are conducted to understand and reveal the origin of the complex shear strain morphology and of the polar Moir\'e topological pattern recently observed in twisted BaTiO$_3$ bilayers. Our…
In this work, we develop a rapid reactive vapor transport technique to efficiently utilize limited isotopically pure precursors, particularly gaseous 18O2, and synthesize mm-scale, high-quality crystals within few-minute growth durations.…
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled…
We propose geometrically nonlinear (finite) continuum models of flexomagnetism based on the Cosserat micropolar and its descendent couple-stress theory. These models introduce the magneto-mechanical interaction by coupling the…
Transition-metal halides V$X_3$ ($X$ = Br and I) have emerged as promising candidates for two dimensional spintronic and quantum applications due to their layer-dependent magnetism and tunable electronic states. However, experimental…
While scandium-doped aluminum nitride (AlScN) exhibits robust ferroelectricity and excellent thermal stability, its utility is limited by an exceptionally high coercive field ($E_c$) for polarization switching. Unraveling the atomistic…
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…