Related papers: Development of a Plasticity-oriented Interatomic P…
The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical properties of the flat (F),…
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
Nematic elastomers and glasses deform spontaneously when subjected to temperature changes. This property can be exploited in the design of heterogeneously patterned thin sheets that deform into a non-trivial shape when heated or cooled. In…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward…
Cryo-electron microscopy (cryo-EM) has become a tool of fundamental importance in structural biology, helping us understand the basic building blocks of life. The algorithmic challenge of cryo-EM is to jointly estimate the unknown 3D poses…
Electromagnetic forming and perforations (EMFP) are complex and innovative high strain rate processes that involve electromagnetic-mechanical interactions for simultaneous metal forming and perforations. Instead of spending costly resources…
The finite element method (FEM) is used to study the influence of porosity and pore shape on the elastic properties of model porous ceramics. The Young's modulus of each model was found to be practically independent of the solid Poisson's…
The deep energy method (DEM) has been used to solve the elastic deformation of structures with linear elasticity, hyperelasticity, and strain-gradient elasticity material models based on the principle of minimum potential energy. In this…
Many references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of the Lagrange multiplier $\mu = \partial…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
The intrinsic stacking fault energy (ISFE) $\gamma$ is a material parameter fundamental to the discussion of plastic deformation mechanisms in metals. Here, we scrutinize the temperature dependence of the ISFE of Au through accurate…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
Several intramolecular junctions (IMJs) connecting two metallic (11, 8) and (9, 6) carbon nanotubes along their common axis have been realized by using a layer-divided technique to the nanotubes and introducing the topological defects.…
The unique properties of plastic crystals highlight their potential for use in solid-state refrigeration. However, their practical applications are limited by thermal hysteresis due to low thermal conductivity. In this study, the effect of…
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
Eutectic high entropy alloys (EHEAs) are emerging as an exciting new class of structural alloys as they have shown very promising mechanical properties. However, how to design these alloys has been a challenge. In this work, a simple…
The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…