相关论文: Coherent and semicoherent $\alpha$/$\beta$ interfa…
Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH2F2) has emerged as a promising candidate owing to its favorable thermophysical properties, including high…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…
We report on first-principles calculations of multilayers of zinc-blende half-metallic ferromagnets CrAs and CrSb with III-V and II-VI semiconductors, in the [001] orientation. We examine the ideal and tetragonalised structures, as well as…
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal resistances of GaN/AlN graded interfaces of varying…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the…
Interfaces in two-dimensional systems exhibit unexpected complex dynamical behaviors, the dynamics of a border connecting a stripe pattern and a uniform state is studied. Numerical simulations of a prototype isotropic model, the subcritical…
Semiconductor heterostructure is a critical building block for modern semiconductor devices. However, forming semiconductor heterostructures of lattice-mismatch has been a great challenge for several decades. Epitaxial growth is infeasible…
Quasicrystals (QCs) are a class of aperiodic ordered structures that emerge in various systems, from metallic alloys to soft matter and driven non-equilibrium systems. Within a mesoscale theory based on slowly-varying complex amplitudes for…
Conformal field theories can exchange energy through a boundary interface. Imposing conformal boundary conditions for static interfaces implies energy conservation at the interface. Recently, the reflective and transmitive properties of…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
We employ first-principles density functional theory (DFT) calculations to investigate the structural, electronic, and catalytic properties of biphenylene supported on various metal substrates. The substrates considered are the (111)…
We demonstrate the coherent transport of thermal energy in superlattices by introducing a microscopic definition of the phonon coherence length. We demonstrate how to distinguish a coherent transport regime from diffuse interface scattering…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
For a previously published study of the titanium hcp (alpha) to omega (omega) transformation, a tight-binding model was developed for titanium that accurately reproduces the structural energies and electron eigenvalues from all-electron…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
This paper introduces for the first time the concepts of non-coherent interfaces and microstructure-driven interface forces in the framework of micromorphic elasticity. It is shown that such concepts are of paramount importance when…
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…