相关论文: Revealing atomic-scale vacancy-solute interaction …
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
We theoretically study quasi-two-dimensional nickel compounds, where the nickel ions assume Ni$^{2+}$ $d^8$ valence state and feature a low-spin $S=0$ ground state quasidegenerate with $S=1$ ionic excitations. Such a level structure is…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
Understanding the creep mechanisms and deformation response at different stresses and temperatures is crucial for design using nickel-base superalloys for high-temperature applications. In this study, the creep behaviour of a newly designed…
We employ the technique of optical detection of magnetic resonance to study dipolar interaction in diamond between nitrogen-vacancy color centers of different crystallographic orientations and substitutional nitrogen defects. We demonstrate…
I explore weakly-collective singly-closed shell nuclei with high-j shells where active valence neutrons and particle-particle correlations may be the dominant collective degree of freedom. The combination of large and close-lying proton and…
In this work we use magnetic deflection of V, Nb, and Ta atomic clusters to measure their magnetic moments. While only a few of the clusters show weak magnetism, all odd-numbered clusters deflect due to the presence of a single unpaired…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
Stacking faults (SF) are important structural defects that play an essential role in the deformation of engineering alloys. However, direct observation of stacking faults at the atomic scale can be challenging. Here, we use the analytical…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
Titanium is commonly added to nickel superalloys but has a well-documented detrimental effect on oxidation resistance. The present work constitutes the first atomistic-scale quantitative measurements of grain boundary and bulk compositions…
$\textit{Ab initio}$ calculations were employed to investigate the effect of oxygen concentration dependent Ti vacancies formation on the core electron binding energy shifts in cubic titanium oxynitride (Ti$_{1-\delta}$O$_x$N$_{1-x}$). It…
We calculated the dependence of the transition frequencies on the fine-structure constant $\alpha$ ($q$-factors) for Ni~II. Nickel is one of the few elements with high sensitivity to $\alpha$-variation, whose lines are observed at high…
Using ab initio calculations and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in Ni-based solid-solution alloys: Ni_{0.5}Co_{0.5}, Ni_{0.5}Fe_{0.5}, Ni_{0.8}Fe_{0.2}…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
Layered semiconductors have recently emerged as capable host materials for novel quantum applications ranging from phonics to sensing. Most studies have focused on artificial layered materials, while natural layered materials, such as talc…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…