Related papers: First-principles study on segregation of ternary a…
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical…
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…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
We propose a new layered-ternary Ta4SiC3 with two different stacking sequences ({\alpha}- and {\beta}-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then…
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…
We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism…
A method based on the Gibbs' adsorption isotherm is developed to calculate the decrease in interfacial free energy resulting from solute segregation at an internal interface, built on measured concentration profiles. Utilizing atom-probe…
The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
We perform first-principles density functional calculations to elucidate structural, electronic and magnetic properties at the interface of \ce{(0001)Cr2O3-(111)Pt} bilayers. This investigation is motivated by the fact that, despite the…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
We present in this work energy levels, oscillator strengths, radiative decay rates and fine structure collision strengths for the Mg III and Al IV ions. The 11 configurations:(1s$^{2}$) 2s$^{2}$2p$^{6}$, 2s$^{2}$2p$^{5}3l$, 2s2p$^{6}3l$,…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
What determines precipitate morphologies in co-precipitating alloy systems? We focus on alloys of two precipitating phases, with precipitates of the fast-precipitating phase acting as heterogeneous nucleation sites for a second phase…