Related papers: Nanoscale Self-Healing Mechanisms in Shape Memory …
We used molecular dynamics (MD) simulations to investigate the mechanical properties of cubic zinc blende (ZB) Si0.5Ge0.5 alloy nanowire (NW). Tersoff potential is employed to elucidate the effect of nanowire size, crystal orientations, and…
Tension-compression asymmetry is a notable feature of plasticity in bcc single crystals. Recent experiments reveal striking differences in the plasticity of bcc nanopillars for tension and compression. Here we present results from molecular…
High hardness and toughness are generally considered mutually exclusive properties for single-crystal ceramics. Combining experiments and ab initio molecular dynamics (AIMD) atomistic simulations at room temperature, we demonstrate that…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
We investigate the memory effects under oscillatory shear deformation of amorphous solids through computer simulations. Applications of shear deformations in all orthogonal directions show that encoded memories via this protocol are more…
Modeling dynamics fracture in materials involves usage of hydrodynamic codes which solve basic conservation laws of mass, energy and momentum in space and time. This requires appropriate models to handle elastic-plastic deformation,…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of…
All biological organisms, from plants to living creatures, can heal minor wounds and damage. The realization of a similar self-healing capacity in inorganic materials has been a design target for many decades. This would represent a…
We have performed atomistic simulations for cylindrical multi-shell (CMS)-type Cu nanowires containing defects. Our investigation has revealed some physical properties that have not been detected in previous studies that have considered…
A plastic crack model for smectic A liquid crystals under longitudinal shear is suggested. The solution of screw dislocation in smectic A is the key in which the correct result is just obtained by overcoming a longstanding puzzle [19]. We…
Shape memory materials have the ability to recover their original shape after a significant amount of deformation when they are subjected to certain stimuli, for instance, heat or magnetic fields. However, their performance is often limited…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
Zn-Al-Mg coatings are characterized by a complex microstructure with dendritic and eutectic phases. This heterogeneous phase distribution contributes to multiple deformation and damage mechanisms. The presence of brittle phases promotes…
Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
Rigorous understanding of the self-assembly of colloidal nanocrystals is crucial to the development of tailored nanostructured materials. Despite extensive studies, a mechanistic understanding of self-assembly under non-equilibrium driven…
Understanding nanomechanical response of materials represents a scientific challenge. Here, we have used in-situ electron microscopy to reveal drastic for the first time changes of structural behavior during deformation of 1-nm-wide metal…
Fiber-reinforced composites with nanofiller-modified polymer matrices have immense potential to improve the safety of high-risk engineering structures. These materials are intrinsically self-sensing because their electrical conductivity is…