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Shape Memory Alloys (SMAs) are a unique class of intermetallic alloys that can cyclically sustain large deformations and recover a designed geometry through a solid-to-solid phase transformation. SMAs provide favorable actuation energy…
Inside the metals, semiconductors, and magnets of our everyday experience, electrons are uniformly distributed throughout the material. By contrast, electrons often form clumpy patterns inside of strongly correlated electronic systems…
Wehrenberg et. al. [Nature 550 496 (2017)] used ultrafast in situ x-ray diffraction at the LCLS x-ray free-electron laser facility to measure large lattice rotations resulting from slip and deformation twinning in shock-compressed…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Selective laser melting is receiving increasing interest as an additive manufacturing technique. Residual stresses induced by the large temperature gradients and inhomogeneous cooling process can favour the generation of cracks. In this…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
Bottom-up assembly of nanocrystals (NCs) into ordered arrays, or superlattices (SLs), is a promising route to design materials with new functionalities, but the degree of control over assembly into functional structures remains challenging.…
A reliable and user-friendly characterisation of nano-objects in a target material is presented here in the form of a software data analysis package for interpreting small-angle X-ray scattering (SAXS) patterns. When provided with data on…
Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…
We determine the effective behavior of a class of composites in finite-strain crystal plasticity, based on a variational model for materials made of fine parallel layers of two types. While one component is completely rigid in the sense…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Calcium carbonate is a model system to investigate the mechanism of solid formation by precipitation from solutions, and it is often considered in the debated classical and non-classical nucleation mechanism. Despite the great scientific…
Using molecular-dynamics simulation and finite-element modelling, we simulate nanoindentation into the three principal surfaces -- the (100), (110) and (111) surface -- of Cu and Al. In the elastic regime, the simulation data agree fairly…
High-entropy alloys have shown much interest and unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is likely to be rare and identifying the existence of such alloys has been very…
Monte-Carlo simulations and small-angle x-ray scattering experiments were used to determine the phase diagram of aqueous dispersions of titratable nano-colloids with a moderate size polydispersity over a broad range of monovalent salt…
A Crystal Plasticity Finite Element (CPFE) framework is proposed for modeling the non-Schmid yield behavior of L12 type Ni3Al crystals and Ni-based superalloys. This framework relies on the estimation of the non-Schmid model parameters…
Self-assembly of nanoparticles is an important tool in nanotechnology, with numerous applications including thin films, electronics, and drug delivery. We study the deposition of ionic nanoparticles on a glass substrate both experimentally…
The absorbed laser energy of a femtosecond laser pulse in a transparent material induces a warm dense matter region which relaxation may lead to structural modifications in the surrounding cold matter. The modeling of the…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
An atomistic model of near-crack-tip plasticity on a square lattice under anti-plane shear kinematics is formulated and studied. The model is based upon a new geometric and functional framework of a lattice manifold complex, which ensures…