相关论文: Coherent and semicoherent $\alpha$/$\beta$ interfa…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Reactive, semi-permeable interfaces play important roles in key biological processes such as targeted drug delivery, lipid metabolism, and signal transduction. These systems involve coupled surface reactions, transmembrane transport, and…
We investigate the thermoelectric performance of 2D nanojunctions with gate tunable architectures and varying channel lengths from 3 to 12 nm using a combination of first principles simulations, including density functional theory, DFT with…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different morphologies; a \textit{flat} interface in which the two…
When two different electronic materials are brought together, the resultant interface often shows unexpected quantum phenomena, including interfacial superconductivity and Fu-Kane topological superconductivity (TSC). Here, we use molecular…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Friction dissipates a substantial portion of global energy, motivating the pursuit of superlubricity, a state of near-zero friction, in real-world systems. Conventional approaches rely on crystalline lattice mismatch to suppress periodic…
Despite constituting a smaller fraction of the qubits electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high-loss tangents, which brings forward the need to reveal properties of these extended…
Interface migration in microstructures is mediated by the motion of line defects with step and dislocation character, i.e., disconnections. We propose a continuum model for arbitrarily-curved grain boundaries or heterophase interfaces…
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…
A unified understanding of interfacial thermal transport is missing due to the complicated nature of interfaces which involves complex factors such as interfacial bonding, interfacial mixing, surface chemistry, crystal orientation,…
We predict parametrically strong enhancement of the thermoelectric effect in metallic bilayers consisting of two superconductors separated by a spin-active interface. The physical mechanism for such an enhancement is directly related to…
The structural stability of thermoelectric materials is a subject of growing importance for their energy harvesting applications. Here, we study the microscopic mechanisms governing the structural stability change of zinc antimony at its…
Utilizing the non-coherent quantum transport formalism, we investigate thermoelectric performance across dissipative superlattice configurations in the linear regime of operation. Using the {\it{dissipative}} non-equilibrium Green's…
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to solar cells, more knowledge of the…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…