303 research outputs found
Growth instability due to lattice-induced topological currents in limited mobility epitaxial growth models
The energetically driven Ehrlich-Schwoebel (ES) barrier had been generally
accepted as the primary cause of the growth instability in the form of
quasi-regular mound-like structures observed on the surface of thin film grown
via molecular beam epitaxy (MBE) technique. Recently the second mechanism of
mound formation was proposed in terms of a topologically induced flux of
particles originating from the line tension of the step edges which form the
contour lines around a mound. Through large-scale simulations of MBE growth on
a variety of crystalline lattice planes using limited mobility, solid-on-solid
models introduced by Wolf-Villain and Das Sarma-Tamborenea in 2+1 dimensions,
we propose yet another type of topological uphill particle current which is
unique to some lattice, and has hitherto been overlooked in the literature.
Without ES barrier, our simulations produce spectacular mounds very similar, in
some cases, to what have been observed in many recent MBE experiments. On a
lattice where these currents cease to exist, the surface appears to be
scale-invariant, statistically rough as predicted by the conventional continuum
growth equation.Comment: 10 pages, 12 figure
Breakdown of Varvenne scaling in (AuNiPdPt) Cu high-entropy alloys
The compositional dependence of the yield strength σ has been studied for a series of polycrystalline (AuNiPdPt)Cu alloys by means of compression tests. σ is found to decrease linearly with increasing Cu concentration. This behaviour is in contradiction to the generalised theory for solid solution strengthening in concentrated solid solutions provided by Varvenne et al. [1]. A breakdown of the scaling behaviour is found as σy should be non-linear and slightly increasing when modifying the composition from AuNiPdPt to AuCuNiPdPt
State transition and electrocaloric effect of BaZrTiO: simulation and experiment
The electrocaloric effect (ECE) of BaZrTiO (BZT) is closely
related to the relaxor state transition of the materials. This work presents a
systematic study on the ECE and the state transition of the BZT, using a
combined canonical and microcanonical Monte Carlo simulations based a
lattice-based on a Ginzburg-Landau-type Hamiltonian. For comparison and
verification, experimental measurements have been carried on BTO and BZT
( and ) samples, including the ECE at various temperatures, domain
patterns by Piezoresponse Force Microscopy at room temperature, and the P-E
loops at various temperatures. Results show that the dependency of BZT behavior
of the Zr-concentration can be classified into three different stages. In the
composition range of , ferroelectric domains are visible,
but ECE peak drops with increasing Zr-concentration harshly. In the range of , relaxor features become prominent, and the decrease of
ECE with Zr-concentration is moderate. In the high concentration range of , the material is almost nonpolar, and there is no ECE peak visible.
Results suggest that BZT with certain low range of Zr-concentration around
can be a good candidate with relatively high ECE and
simutaneously wide temperature application range at rather low temperature
The origin of jerky dislocation motion in high-entropy alloys
© 2022 Springer Nature Limited. Dislocations in high-entropy alloys encounter pinning during glide resulting in jerky motion. Here the authors demonstrate that the density of high local Peierls force is proportional to the critical stress required for their glide and mobility. Dislocations in single-phase concentrated random alloys, including high-entropy alloys (HEAs), repeatedly encounter pinning during glide, resulting in jerky dislocation motion. While solute-dislocation interaction is well understood in conventional alloys, the origin of individual pinning points in concentrated random alloys is a matter of debate. In this work, we investigate the origin of dislocation pinning in the CoCrFeMnNi HEA. In-situ transmission electron microscopy studies reveal wavy dislocation lines and a jagged glide motion under external loading, even though no segregation or clustering is found around Shockley partial dislocations. Atomistic simulations reproduce the jerky dislocation motion and link the repeated pinning to local fluctuations in the Peierls friction. We demonstrate that the density of high local Peierls friction is proportional to the critical stress required for dislocation glide and the dislocation mobility.11Nsciescopu
Origins of strength and plasticity in the precious metal based High-Entropy Alloy AuCuNiPdPt
The precious metal based High-Entropy Alloy (HEA) AuCuNiPdPt crystallises in a face-centred cubic structure and is single phase without chemical ordering after homogenisation. However, a decomposition is observed after annealing at intermediate temperatures. This HEA shows extended malleability during cold work up to a logarithmic deformation degree of φ=2.42. The yield strength ranges from 820 MPa in the recrystallised state to 1170 MPa when strain hardened by cold working with a logarithmic deformation degree of φ > 0.6. This work hardening behaviour is traced back to a steep increase in dislocation density as well as in deformation twinning occurring at low strain. The microstructure and the mechanical properties of AuCuNiPdPt are assessed in detail by various methods. EBSD and TEM analyses reveal mechanical twinning as an important deformation mechanism. The high strength in the recrystallised state is evaluated and found to originate predominantly upon solid solution strengthening
Effect of nanostructuration on compressibility of cubic BN
Compressibility of high-purity nanostructured cBN has been studied under
quasi-hydrostatic conditions at 300 K up to 35 GPa using diamond anvil cell and
angle-dispersive synchrotron X-ray powder diffraction. A data fit to the Vinet
equation of state yields the values of the bulk modulus B0 of 375(4) GPa with
its first pressure derivative B0' of 2.3(3). The nanometer grain size (\sim20
nm) results in decrease of the bulk modulus by ~9%
Theory of Luminescent Emission in Nanocrystal ZnS:Mn with an Extra Electron
We consider the effect of an extra electron injected into a doped quantum dot
. The Coulomb interaction and the exchange interaction between the
extra electron and the states of the Mn ion will mix the wavefunctions, split
the impurity energy levels, break the previous selection rules and change the
transition probabilities. Using this model of an extra electron in the doped
quantum dot, we calculated the energy and the wavefunctions, the luminescence
probability and the transition lifetime and compare with the experiments. Our
calculation shows that two orders of magnitudes of lifetime shortening can
occur in the transition when an extra electron is present.Comment: 15 pages, 2 Figs No change in Fig
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In,Ga)Se2 thin-film absorbers
The interaction of point defects with extrinsic Frank loops in the photovoltaic absorber material Cu(In,Ga)Se₂ was studied by aberration-corrected scanning transmission electron microscopy in combination with electron energy-loss spectroscopy and calculations based on density-functional theory. We find that Cu accumulation occurs outside of the dislocation cores bounding the stacking fault due to strain-induced preferential formation of Cu‾²In, which can be considered a harmful hole trap in Cu(In,Ga)Se₂. In the core region of the cation-containing α-core, Cu is found in excess. The calculations reveal that this is because Cu on In-sites is lowering the energy of this dislocation core. Within the Se-containing β-core, in contrast, only a small excess of Cu is observed, which is explained by the fact that Cu¡ⁿ and Cu¡ are the preferred defects inside this core, but their formation energies are positive. The decoration of both cores induces deep defect states, which enhance nonradiative recombination. Thus, the annihilation of Frank loops during the Cu(In,Ga)Se₂ growth is essential in order to obtain absorbers with high conversion efficiencies
The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics
Chemical substitution, which can be iso- or heterovalent, is the primary strategy to tailor material properties. There are various ways how a material can react to substitution. Isovalent substitution changes the density of states while heterovalent substitution, i.e. doping, can induce electronic compensation, ionic compensation, valence changes of cations or anions, or result in the segregation or neutralization of the dopant. While all these can, in principle, occur simultaneously, it is often desirable to select a certain mechanism in order to determine material properties. Being able to predict and control the individual compensation mechanism should therefore be a key target of materials science. This contribution outlines the perspective that this could be achieved by taking the Fermi energy as a common descriptor for the different compensation mechanisms. This generalization becomes possible since the formation enthalpies of the defects involved in the various compensation mechanisms do all depend on the Fermi energy. In order to control material properties, it is then necessary to adjust the formation enthalpies and charge transition levels of the involved defects. Understanding how these depend on material composition will open up a new path for the design of materials by Fermi level engineering
Exciton states and optical properties of CdSe nanocrystals
The optical spectra of CdSe nanocrystals up to 55 A in diameter are analyzed
in a wide range of energies from the fine structure of the low-energy
excitations to the so-called high-energy transitions. We apply a symmetry-based
method in two steps. First we take the tight-binding (TB) parameters from the
bulk sp^{3}s^{*} TB model, extended to include the spin-orbit interaction. The
full single-particle spectra are obtained from an exact diagonalization by
using a group-theoretical treatment. The electron-hole interaction is next
introduced: Both the Coulomb (direct) and exchange terms are considered. The
high-energy excitonic transitions are studied by computing the electric dipole
transition probabilities between single-particle states, while the transition
energies are obtained by taking into account the Coulomb interaction. The fine
structure of the lowest excitonic states is analyzed by including the
electron-hole exchange interaction and the wurtzite crystal-field terms in the
exciton Hamiltonian. The latter is diagonalized in the single electron-hole
pair excitation subspace of progressively increasing size until convergence.
The peaks in the theoretical transition spectra are then used to deduce the
resonant and nonresonant Stokes shifts, which are compared with their measured
values in photoluminescence experiments. We find that the final results depend
on the crystal-field term, the relative size of the surface and the degree of
saturation of the dangling bonds. The results show a satisfactory agreement
with the available experimental data.Comment: Revtex, 24 pages, 7 Postscript figure
- …