Related papers: Microstructure, grain boundary evolution and aniso…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
The electronic structure of thin films of FeTe grown on Bi$_2$Te$_3$ is investigated using angle-resolved photoemission spectroscopy, scanning tunneling microscopy and first principles calculations. As a comparison, data from cleaved bulk…
Precise control and in-depth understanding of the interfaces is crucial for the functionality-oriented material design with desired properties. Herein, via modifying the long-standing bicrystal strategy, we proposed a novel nanowelding…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…
This study aims towards a systematic reciprocity of the tunable synthesis parameters - partial pressure of N$_2$ gas, ion energy (\Ei) and Ti interface in TiN thin film samples deposited using ion beam sputtering at ambient temperature…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
The electronic anisotropy in MgB2, is still a not completely clear topic; high quality c-oriented films are suitable systems to investigate this property. In this work we present our results on MgB2 superconducting thin films grown on MgO…
Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
We present a comprehensive study of the structural and electronic properties of ultrathin films containing graphene layers synthesized by chemical vapor deposition (CVD) based surface segregation on polycrystalline Ni foils then transferred…
We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. The effects of grain size and misorientation of symmetric-tilt GBs are quantified using…
A novel approach to control the grain size of oxide thin film materials has been investigated. Perovskite BaTiO3 shows interesting grain structures when deposited on gold predeposited, (111)-oriented, singlecrystal SrTiO3 substrates. Solid…
The nanometer-scale size-dependent electronic transport properties of crystalline (c-) and amorphous (a-) germanium telluride (GeTe) ultrathin films sandwiched by titanium nitride (TiN) electrodes are investigated using ab initio molecular…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Co$_{2}$TiSi films were grown by molecular beam epitaxy on GaAs(001) and analyzed using reflection high-energy electron diffraction, and electron microscopy. In addition, X-ray diffraction was combined with lattice parameter calculations by…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community due to the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To address…
Structural imperfections such as grain boundaries (GBs) and dislocations are ubiquitous in solids and have been of central importance in understanding nature of polycrystals. In addition to their classical roles, advent of topological…
As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting…
Boron-doped polycrystalline silicon-germanium (SiGe) thin films are grown by low-pressure chemical vapor deposition (LPCVD) and their thermoelectric properties are characterized from 120 K to 300 K for the potential applications in…