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In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
The growing energy demands of information and communication technologies, driven by data-intensive computing and the von Neumann bottleneck, underscore the need for energy-efficient alternatives. Resistive random-access memory (RRAM)…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
For their excellent stiffness-to-weight characteristics, triply periodic minimal surfaces (TPMS) are widely adopted in architected materials. However, their geometric regularity often leads to elastic anisotropy, limiting their…
This note addresses a three-dimensional model for isothermal stress-induced transformation in shape-memory polycrystalline materials. We treat the problem within the framework of the energetic formulation of rate-independent processes and…
In the past few years, phase-change materials have become increasingly important in nano-photonics and optoelectronics. The advantages of sizeable optical contrast between phases and the additional degree of freedom from phase switching…
Chalcogenide phase-change materials (PCMs) offer a promising approach to programmable photonics thanks to their nonvolatile, reversible phase transitions and high refractive index contrast. However, conventional designs are limited by…
This work presents a study on the computational homogenization of electro-magneto-mechanically coupled problems through the Virtual Element Method (VEM). VE-approaches have great potential for the homogenization of the physical properties…
Context. The internal structure of the intracluster medium (ICM) is tightly linked to the assembly history and physical processes in groups and clusters, but the role of recent accretion in shaping these profiles has not been fully…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
We present a mathematical description of amorphous solid deformation and plasticity by extending the concept of instantaneous normal modes (INMs) to deformed systems, which allows us to retain the effect of strain on the vibrational density…
In the realm of functional materials, the production of two-dimensional structures with tuneable porosity is of paramount relevance for many practical applications: surfaces with regular arrays of pores can be used for selective adsorption…
We report on dynamic effects associated with thermally-annealing amorphous indium-oxide films. In this process the resistance of a given sample may decrease by several orders of magnitude at room-temperatures, while its amorphous structure…
Recently, chalcogenide glass based phase change materials (PCMs) have shown utility as a tuning material for a range of nanophotonic devices. Owing to their low loss, ultrafast switching speeds and wide waveband operation, PCMs are…
Understanding recrystallization boundary migration mechanisms is crucial for materials design. However, the lack of comprehensive mobility data for high-angle grain boundaries in typical polycrystalline samples has impeded gaining insights…
Hybrid (organic-inorganic) materials have emerged as a promising class of thermoelectric materials, achieving power factors exceeding those of either constituent. The mechanism of this enhancement is still under debate, and pinpointing the…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…