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The density functional theory with generalized gradient approximation has been used to investigate the electronic structure of gadolinium pyrochlore A2Zr2O7 (A=Gd, Nd) ceramic synthesized in polycrystalline form by solid state reaction.…
Second-harmonic generation (SHG) is a second-order nonlinear optical process that is not allowed in media with inversion sym-metry. However, due to the broken symmetry at the surface, surface SHG still occurs, but is generally small. We…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
The structural properties of Na2RuO3 under pressure are studied using density functional theory within the generalized gradient approximation (GGA). We found that one may expect a structural transition at ~ 3 GPa. This structure at the…
We study the behavior of eight diffuse interstellar bands (DIBs) in different interstellar environments, as characterized by the fraction of hydrogen in molecular form [$f$(H$_2$)], with comparisons to the corresponding behavior of various…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
We investigate how the existence of hydrogen molecules on grain surfaces may affect H$_2$ formation efficiency in diffuse and translucent clouds. Hydrogen molecules are able to reduce the desorption energy of H atoms on grain surfaces in…
In a combined experimental and theoretical study, we investigate the influence of the material source arrangement in a molecular beam epitaxy (MBE) system on the growth of nanowire (NW) core-shell structures. In particular, we study the…
Stability and precision of atomic devices are closely tied to the quality and stability of the internal atmosphere of the atomic vapor cells on which they rely. Such atmosphere can be stabilized by building the cell with low permeation…
It is a conventional wisdom that symmetry breakdown at grain boundaries in crystals introduces volume expansion and there has been no confirmed evidence of volume contraction at a grain boundary in any kind of crystals. We report surprising…
Observations conducted using the Atacama Large Millimeter/submillimeter Array on the protoplanetary disk around TW Hya show the nitrogen fractionation of HCN molecules in HC$^{14}$N/HC$^{15}$N $\sim$120 at a radius of $\sim$20 AU. In this…
SiO2/Fe/SiO2 sandwich structure films fabricated by sputtering were studied by varying the Fe layer thickness (t_Fe). The structural and microstructural studies on the samples showed that the Fe layer has grown in nanocrystalline form with…
The non-equilibrium atom-by-atom growth of Cu-rich Cu-Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid…
The wealth of structural phases seen in the rare-earth disilicate compounds promises an equally rich range of interesting magnetic properties. We report on the crystal growth by the optical floating zone method of members of the rare-earth…
We report the chemical synthesis of Fe-core/Au-shell nanoparticles by a reverse micelle method, and the investigation of their growth mechanisms and oxidation-resistant characteristics. The core-shell structure and the presence of the Fe &…
In this paper, the Fe-20Ni-25Cr alloy that is used for fuel cladding or pressure vessels with various grain boundaries (GBs) was investigated by employing molecular dynamics simulations. The bi-crystals comprised of {\Sigma}3(111),…
In the recent years graphitization of ion-beam induced amorphous layers became the basic tool for device fabrication in diamond. The etchable graphitic layers can be removed to form free-standing membranes into which the desired structures…
This paper is devoted to studying the recrystallization of 100 nm thick polycrystalline films of copper and silver. It is found that in copper films deposited by the thermal evaporation method onto a substrate at room temperature, a bimodal…
$\beta$-Ga$_2$O$_3$ is a next-generation ultra wide bandgap semiconductor (E$_g$ = 4.8 eV to 4.9 eV) that can be homoepitaxially grown on commercial substrates, enabling next-generation power electronic devices among other important…
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses…