Related papers: Systematic Builder for All-Atom Simulations of Pla…
Probabilistic bits (p-bits) are stochastic hardware elements whose output probability can be tuned by an input bias, offering a route to energy-efficient architectures that exploit, rather than suppress, fluctuations. Here we report p-bit…
Initiation in heterogeneous energetic material (HEM) subjected to shock loading occurs due to the formation of hot spots. The criticality of the hot spots governs the initiation and sensitivity of HEMs. In porous energetic materials,…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Recently, disordered photonic media and random textured surfaces have attracted increasing attention as strong light diffusers with broadband and wide-angle properties. We report the first experimental realization of an isotropic complete…
Automated laboratories hold the promise of accelerating scientific discovery, yet their deployment is bottlenecked by the difficulty of designing safe and executable environments. While simulator-based design offers scalability, existing 3D…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
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…
Nanostructured tungsten has been reported as a possible alternative plasma-facing material due to its potential ability to self-heal radiation-induced defects, a property that is attributed to its high density of grain boundaries (GB).…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
Quantum many-body scars enable persistent non-ergodic dynamics in otherwise thermalizing systems, yet their stabilization typically relies on fine-tuned initial states or engineered Hamiltonian perturbations. Here we show that lattice…
Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Nanoparticle surface structure and geometry generally dictate where chemical transformations occur, with the low-coordination-number, high-radius-of-curvature sites being energetically-preferred. Here, we show how optical excitation of…
In this article we present a new formulation and an associated algorithm for the simultaneous numerical simulation of multiple condensed phase explosives in direct contact with each other, which may also be confined by (or interacting with…
Holographic Optical Tweezers (HOT) are powerful tools that can manipulate micro and nano-scale objects with high accuracy and precision. They are most commonly used for biological applications, such as cellular studies, and more recently,…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The morphology of conjugated polymer films is highly tunable, influencing their performance in organic electronics. Specifically, molecular packing or crystal structure strongly influence electronic processes such as light absorption and…
Aerospace structures often experience high strain rate events such as ballistic impact, crash, or crush. A material model has been developed that enhances the capability to simulate the dynamic response of composite materials under these…