相关论文: Coherent and semicoherent $\alpha$/$\beta$ interfa…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…
This paper investigates the influence of interfaces on the performance of finite-sized mechanical metamaterial structures for vibration damping applications. The metamaterial structures are designed in a sandwich configuration in which two…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
High-quality topological insulator-superconductor (TI-SC) heterostructure with an atomically sharp and well-controlled interface is crucial for realizing topological superconductivity and topological quantum qubit. In particular, many…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
The application of low-dimensional materials for heat dissipation requires a comprehensive understanding of the thermal transport at the cross interface, which widely exists in various composite materials and electronic devices. In this…
Transformations in bcc-$\beta$, hcp-$\alpha$, and the $\omega$ phases of Ti alloys are studied using Density Functional Theory for pure Ti and Ti alloyed with Al, Si, V, Cr, Fe, Cu, Nb, Mo, and Sn. The $\beta$-stabilization caused by…
Traditional models of interfacial phonon scattering, including the acoustic mismatch model (AMM) and diffuse mismatch model (DMM), take into account the bulk properties of the material surrounding the interface, but not the atomic structure…
High-temperature superconductivity confined to nanometer-size interfaces has been a long standing goal because of potential applications^{1,2} and the opportunity to study quantum phenomena in reduced dimensions^{3,4}. However, this is a…
Commonly, thermal transport properties of one-dimensional systems are found to be anomalous. Here, we perform a numerical and theoretical study of the $\beta$-FPUT chain, considered a prototypical model for one-dimensional anharmonic…
A model is presented for two-dimensional superconductivity at semiconductor-on-metal interfaces mediated by Coulomb interactions between electronically-active interface charges in the semiconductor and screening charges in the metal. The…
We use extensive first principle simulations to show the major role played by interfaces in the mechanism of phase separation observed in semiconductor multifunctional materials. We make an analogy with the precipitation sequence observed…
This work quantifies the effect of misfit and threading dislocations on the surface energies of PbTe-PbSe interfaces, with the defect structures of the interfaces being obtained from atomistic and multiscale simulations of their…
The motion of interfaces is an essential feature of microstructure evolution in crystalline materials. While atomic-scale descriptions provide mechanistic clarity, continuum descriptions are important for understanding microstructural…
The high lattice mismatched SiC/Si(001) interface was investigated by means of combined classical and ab initio molecular dynamics. Among the several configurations analyzed, a dislocation network pinned at the interface was found to be the…
Recently discovered double gamma/beta ({\gamma}/\b{eta}) polymorph Ga2O3 structures constitute a class of novel materials providing an option to modulate functional properties across interfaces without changing chemical compositions of…
The atomic and electronic structures of the (001)-Si/(001)-gamma-Al2O3 heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method. It is found that all…