相关论文: Exploring the transfer of plasticity across Laves …
We use molecular dynamics as a tool to understand the structure and phase transitions [Osman et. al. J. Phys. Chem. B 2000, 104, 4433; 2002, 106, 653] in alkylammonium micas. The consistent force field 91 is extended for accurate simulation…
Misfit layer compounds (MLCs) are a versatile platform for exploring the electronic phase diagram of two dimensional (2D) materials beyond the limits of conventional gating techniques. This work demonstrates the precise tunability of…
Multi-valent (MV) battery architectures based on pairing a Mg metal anode with a high-voltage ($\sim$ 3 V) intercalation cathode offer a realistic design pathway toward significantly surpassing the energy storage performance of traditional…
The Ga vacancy mediated microstructure evolution of (Ga,Mn)As during growth and post-growth annealing is studied using a multi-scale approach. The migration barriers for the Ga vacancies and substitutional Mn together with their…
Single crystals of Mg1-xAlxB2 have been grown at a pressure of 30 kbar using the cubic anvil technique. Precipitation free crystals with x < 0.1 were obtained as a result of optimization of already developed MgB2 crystal growth procedure.…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The effect of Mg $\delta$-doping on the structural, electrical and optical properties of GaN grown $\textsl{via}$ metalorganic vapor phase epitaxy has been studied using transmission electron microscopy, secondary ion mass spectroscopy,…
A correlation is established between the macro-scale friction regimes of metals and a transition between two dominant atomistic mechanisms of deformation. Metals tend to exhibit bi-stable friction behavior -- low and converging or high and…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
The melting of elemental solids is modelled as a dislocation-mediated transition on a lattice. Statistical mechanics of linear defects is used to obtain a new relation between melting temperature, crystal structure, atomic volume, and shear…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
Defects play a key role in deciding the mechanisms and kinetics of phase transformations. In this paper, we show how dislocations influence phase separation in alloys with miscibility gap. Specifically, depending on the ratio of pipe…
Dislocation pileups directly impact the material properties of crystalline solids through the arrangement and collective motion of interacting dislocations. We study the statistical mechanics of these ordered defect structures embedded in…
Dislocations in ductile ceramics offer the potential for robust mechanical performance while unlocking versatile functional properties. Previous studies have been limited by small volumes with dislocations and/or low dislocation densities…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Transition-metal-dichalcogenides own a variety of structures as well as electronic properties which can be modulated by structural variations, element substitutions, ion or molecule intercalations, etc. However, there is very limited…
Slip intermittency and stress oscillations in titanium alloy Ti-7Al-O that were observed using in-situ far-field high energy X-ray diffraction microscopy (ff-HEDM) are investigated using a discrete dislocation plasticity (DDP) model. The…
Spin and spatial dimensionalities are universal concepts, essential for describing both phase transitions and dynamics in magnetic materials. Lately, these ideas have been adopted to describe magnetic properties of metamaterials, as well as…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
Metamaterials and metasurfaces are at the pinnacle of wave propagation engineering, yet their design has thus far been mainly focused on deep-subwavelength periodicities, practically forming an effective medium. Such an approach overlooks…