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Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
The metal organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability and its potential for catalytic applications. Typically, as-synthesised UiO-66 has a…
We study propagating mode-I fracture in two dimensional amorphous materials using atomistic simulations. We used the continuous random network (CRN) model of an amorphous material, creating samples using a two dimensional analogue of the…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
The observation of electronic phase separation textures in vanadium dioxide (VO2), a prototypical electron-correlated oxide, has recently added new perspectives on the long standing debate about its metal-insulator transition and its…
Visual-inertial odometry (VIO) is the pose estimation backbone for most AR/VR and autonomous robotic systems today, in both academia and industry. However, these systems are highly sensitive to the initialization of key parameters such as…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
Lord Kelvin with his discovery of the anisotropic magnetoresistance (AMR) phenomenon in Ni and Fe was 70 years ahead of the formulation of relativistic quantum mechanics the effect stems from, and almost one and a half century ahead of…
Using positive muons as local probes implanted at low energy enables gathering information about the material of interest with nanometer depth resolution (low energy muon spin rotation spectroscopy (LE-$\mu$SR). In this work, we leverage…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…
The short and intermediate-range order in GeO$_2$ glass are investigated by molecular dynamics using machine-learning interatomic potential trained on ab initio calculation data and compared with reverse Monte Carlo fitting of neutron…
The structure of LiMoS2 has been experimentally determined for the first time. The approach of atomic pair distribution function (PDF) analysis was used because of the lack of well defined Bragg peaks due to the short structural coherence…
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and…
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…
Gallium is a prototypical liquid metal and has gained renewed attention due to its unique properties. Characterizing and elucidating its atomic dynamics remains elusive despite numerous studies, primarily due to the challenges of…
The use of the Silicon-on-Insulator (SOI) platform has been prominent for realizing CMOS-compatible, high-performance photonic integrated circuits (PICs). But in recent years, the silicon-nitride-on-silicon-dioxide (SiN-on-SiO$_2$) platform…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
We use a Monte Carlo bond-switching method to study systematically the thermodynamic properties of a "continuous random network" model, the canonical model for such amorphous systems as a-Si and a-SiO$_2$. Simulations show first-order…