相关论文: Actinide and Lanthanide Dioxide Lattice Dilatation…
The competition between the long range Coulomb attractive and the short range repulsive interaction in ionic nanocrystals creates an effective negative pressure, which causes the lattice parameter a to increase with decreasing nanoparticle…
The change in the lattice parameters or the lattice disorder is claimed as a cause of the slight reduction in the transition temperature by carbon doping in MgB2. In this work, an extensive investigation on the effects of carbohydrate…
In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused…
Oxygen self-diffusion is key to understanding stoichiometry and defect structures in oxide nuclear fuels. Experimentally, low activation-barrier oxygen migration was found in ThO$_2$, a candidate nuclear fuel, possibly due to short-circuit…
UO2 doped with parts per million Cr2O3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO2 are analyzed and their shortcomings are…
Our understanding of sp2 carbon nanostructures is still emerging and is important for the development of high performance all carbon devices. For example, in terms of the structural behavior of graphene or bi-layer graphene at high bias,…
Ion irradiation during film growth has a strong impact on structural properties. Linear stability analysis is employed to study surface instabilities during ion-assisted growth of binary alloys. An interplay between curvature-dependent…
Probing optical Stark effect at the single-molecule or atomic scale is crucial for understanding many photo-induced chemical and physical processes on surfaces. Here we report a study about optical Stark effect of single atomic defects on…
The microstructural parameters like the average domain size, effective domain size at a particular crystallographic direction and microstrain within the domains of titanium and Ti-5%Ta-2%Nb, irradiated with 116 MeV O5+ ion, have been…
At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the cation sublattice. In the present work, we study the impact…
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
Defect pyrochlore oxides have attracted a great interest as promising luminescent materials due to their flexible composition and high electron/hole mobility. In this work, we investigate the structural and electronic properties of…
The phases in the ZnO half of the ZnO-In2O3 binary system are natural superlattices consisting of periodic stacking of single InO2 sheets separated by indium doped ZnO blocks with a spacing that depends on the composition according to the…
Dynamics of an array of line defects interacting with a background elastic medium is studied in the linear regime. It is shown that the inertial coupling between the defects and the ambient phonons leads to an anomalous response behavior…
Aliovalent doping in an oxide material introduces modifications in the valence state of the host cation and often leads to tailoring the oxygen content in the lattice. Moreover, if the dopant cation is larger than the host cation, the…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this…
The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the…
To elucidate the nature of the single-particle excitations in the undoped parent cuprates, we have performed a detailed study of Ca2CuO2Cl2 using photoemission spectroscopy. The photoemission lineshapes of the lower Hubbard band are found…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…