Related papers: Ab initio study of phosphorus effect on vacancy-me…
Recent experiments by Kiritani et al. have revealed a surprisingly high rate of vacancy production during high-speed deformation of thin foils of fcc metals. Virtually no dislocations are seen after the deformation. This is interpreted as…
A comprehensive model of high-concentration phosphorus diffusion has been developed and simulation of phosphorus diffusion from a constant source (phosphosilicate glass) at a temperature of 890 Celsius degrees for 14.25 min. has been…
The effect of slip transfer on the flow strength of various FCC polycrystals was analyzed by means of computational homogenization of a representative volume element of the microstructure. The crystal behavior was governed by a…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Nanoscale confinement of molecules in a fluid can result in enhanced viscosity, local fluidic order, or collective motion. Confinement also affects ion transport and/or the rate and equilibrium concentration in a chemical reaction, all of…
The alleged existence of sluggish diffusion in high entropy alloys has drawn controversy. In high entropy alloys, and in general in all solids, transport properties are controlled by point defect concentration, which must be known before…
Chromium depletion at grain boundaries (GBs) due to selective attack is a critical issue in the molten salt corrosion of NiCr alloys. Despite the importance of GBs in this process from numerous experimental studies, most theoretical work…
As pointed out by Linus Pauling in his classic work on the relationship between crystal packing and ionic radius ratio, a difference in atomic size can be accommodated more readily by an ordered structure than by a disordered one. Because…
We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…
In this communication we present a detailed study of the effect of chemical disorder on the optical response of Ni$_{1-x}$Pt$_x$ (0.1$\leq$ x $\leq$0.75) and Ni$_{3(1-x)/3}$Pt$_x$ (0.1$\leq$ x $\leq$0.3). We shall propose a formalism which…
The thermal stability of nanocrystalline (nc) Al has been studied by means of positron lifetime spectroscopy and X-ray diffraction (XRD), prepared by compacting nanoparticles under high pressures. Those nanoparticles were produced by the…
We have utilized neutron powder diffraction to probe the crystal structure of layered Na$_{x}$CoO$_{2}$ near the half doping composition of $x=$0.46 over the temperature range of 2 to 600K. Our measurements show evidence of a dynamic…
A classical molecular static technique (CMST) and DFT calculations using SIESTA, are employed here to characterize the self diffusion and the tracer solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy and…
Excitations of impurity complexes in semiconductors can not only provide a route to fill the terahertz gap in optical technologies, but can also connect local quantum bits to scale up solid-state quantum-computing devices. However, taking…
The recently discovered Sr[Li$_2$Al$_2$O$_2$N$_2$]:Eu$^{2+}$ red phosphor, candidate for the next generation of eco-efficient white light-emitting diodes, exhibits excellent emission spectral position and exceptionally small linewidth. It…
The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in-situ neutron diffraction, calorimetry and magnetization measurements. NiCoMnGa was found to adopt the…
Superconductivity is one of the most intriguing properties of matter described by an attractive interaction that bounds electrons into Cooper pairs. To date, the highest critical temperature at ambient conditions is achieved in copper…
Thermal decomposition of metastable fcc-(Ti,Al)Nx limits the lifetime of coated components. While energetic decomposition aspects can be modelled reliably, the inherent variability of chemical environment-dependent diffusion activation…
We present the cationic impurity assisted band offset phenomena in NixCd1-xO (x= 0, 0.02, 0.05, 0.1, 0.2, 0.4, 0.8, 1) thin films and further discussed in the light of orbital hybridization modification. Compositional and structural studies…