Related papers: Structure evolution of hcp/ccp metal oxide interfa…
Homogeneous face-centered cubic (fcc) polycrystalline CoCrFeNi films were deposited at room temperature on (0001)alpha-Al2O3 (c-sapphire). Phase and morphological stability of 200 to 670 nm thick films were investigated between 973 K and…
A thorough understanding of pattern selection is necessary for the control of solidification structures, which are dissipative structures created by irreversible processes. In this paper, we simulate solidification evolution with different…
We report on the fabrication of conducting interfaces between LaAlO$_3$ and SrTiO$_3$ by 90$^o$ off-axis sputtering in an Ar atmosphere. At a growth pressure of 0.04 mbar the interface is metallic, with a carrier density of the order of…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Van der Waals (vdW) crystals are prone to twisting, sliding, and buckling due to inherently weak interlayer interactions. While thickness-controlled vdW structures have attracted considerable attention as ultrathin semiconducting channels,…
We investigate the structure and mobility of dislocations in hcp 4He crystals. In addition to fully characterizing the five elastic constants of this system, we obtain direct insight into dislocation core structures on the basal plane,…
Multilayer neutron optics require precise control of interface morphology for optimal performance. In this work, we investigate the effects of different growth conditions on the interface morphology of Ni/Ti based multilayers, with a focus…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Many of the recent advancements in oxide heterostructures have been attributed to modification of spin, charge, lattice, and orbital order parameters at atomically well-defined interfaces. However, the details on the structural, chemical,…
Hypothesis Roughening transitions at solid-liquid interfaces govern crystal morphology in diverse systems. In ice crystallization, these transitions control interfacial faceting and surface kinetics. Faceted morphologies are often…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
Recently, we have reported that a highly disordered fractal MgO/MgB2 nanocomposite exhibits bulk-like superconducting properties with isotropic pinning, showing an excellent phase-coherent capability irrespective of the low volume fraction…
Materials with an allotropic phase transformation can result in the formation of microstructures where grains have orientation relationships (ORs) determined by the transformation history. These microstructures influence the final material…
We investigate the steady-state organisation of active particles residing on an interface. Particle activity induces interface deformations, while the local shape of the interface guides particle movement. We consider multiple species of…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Resistive switching devices herald a transformative technology for memory and computation, offering considerable advantages in performance and energy efficiency. Here we employ a simple and scalable material system of conductive oxide…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…