Eighth-order phase-field-crystal model for two-dimensional crystallization

We present a derivation of the recently proposed eighth order phase field crystal model [Jaatinen et al., Phys. Rev. E 80, 031602 (2009)] for the crystallization of a solid from an undercooled melt. The model is used to study the planar growth of a two dimensional hexagonal crystal, and the results are compared against similar results from dynamical density functional theory of Marconi and Tarazona, as well as other phase field crystal models. We find that among the phase field crystal models studied, the eighth order fitting scheme gives results in good agreement with the density functional theory for both static and dynamic properties, suggesting it is an accurate and computationally efficient approximation to the density functional theory

Diffusion-controlled anisotropic growth of stable and metastable crystal polymorphs in the phase-field crystal model

The official published version of the article can be accessed from the link below - Copyright @ 2009 APSWe use a simple density functional approach on a diffusional time scale, to address freezing to the body-centered cubic (bcc), hexagonal close-packed (hcp), and face-centered cubic (fcc) structures. We observe faceted equilibrium shapes and diffusion-controlled layerwise crystal growth consistent with two-dimensional nucleation. The predicted growth anisotropies are discussed in relation with results from experiment and atomistic simulations. We also demonstrate that varying the lattice constant of a simple cubic substrate, one can tune the epitaxially growing body-centered tetragonal structure between bcc and fcc, and observe a Mullins-Sekerka-Asaro-Tiller-Grinfeld-type instability.This work has been supported by the EU FP7 Collaborative Project ENSEMBLE under Grant Agreement NMP4-SL-2008-213669, the Hungarian Academy of Sciences under contract OTKA-K-62588, the Academy of Finland via its COMP CoE grant, and by Tekes via its MASIT33 project. A. J. acknowledges financial support from the Finnish Academy of Science and Letters. T. P. acknowledges support from the Bolyai Ja´nos Grant

Thermodynamics of bcc metals in phase-field-crystal models

We examine the influence of different forms of the free-energy functionals used in the phase-field-crystal (PFC) model, and compare them with the second-order density-functional theory (DFT) of freezing, by using bcc iron as an example case. We show that there are large differences between the PFC and the DFT and it is difficult to obtain reasonable parameters for existing PFC models directly from the DFT. Therefore, we propose a way of expanding the correlation function in terms of gradients that allows us to incorporate the bulk modulus of the liquid as an additional parameter in the theory. We show that this functional reproduces reasonable values for both bulk and surface properties of bcc iron, and therefore it should be useful in modeling bcc materials. As a further demonstration, we also calculate the grain boundary energy as a function of misorientation for a symmetric tilt boundary close to the melting transition.Peer reviewe

Controlling crystal symmetries in phase-field crystal models

We investigate the possibility to control the symmetry of ordered states in phase-field crystal models by tuning nonlinear resonances. In two dimensions, we find that a state of square symmetry as well as coexistence between squares and hexagons can be easily obtained. In contrast, it is delicate to obtain coexistence of squares and liquid. We develop a general method for constructing free energy functionals that exhibit solid-liquid coexistence with desired crystal symmetries. As an example, we develop a free energy functional for square-liquid coexistence in two dimensions. A systematic analysis for determining the parameters of the necessary nonlinear terms is provided. The implications of our findings for simulations of materials with simple cubic symmetry are discussed.Comment: 19 pages, 6 figure

Phase field crystal study of symmetric tilt grain boundaries of iron

We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen et al., (2009)]. The grain boundary free energies we obtain from the model are in good agreement with previous results from molecular dynamics simulations and experiments

Differences in branch characteristics of Scots pine (Pinus sylvestris L.) genetic entries grown at different spacing

• We studied the differences in branch characteristics along the stems of six different genetic entries of 20 year old Scots pines (Pinus sylvestris L.) grown at different spacing (current stand density range 2000–4000 trees ha−1) in central Finland. Furthermore, we studied the phenotypic correlations between yield, wood density traits and branch characteristics. All the genetic entries had Kanerva pine (plus tree S1101) as a father tree, whereas the mother tree represented Finnish plus trees from southern, central and northern Finland. • Spacing affected all yield traits, wood density and living branch characteristics such as relative average branch diameter and relative cumulative branch area (p < 0.05). As a comparison, genetic entry affected height, while origin group (southern, central and northern ones) affected most of the studied traits. Regardless of spacing, the northern origin had, on average, the largest stem diameter and highest wood density, while the central one was the tallest one. Furthermore, average branch diameter along the stem was affected by branch age, origin group and spacing, while average branch angle was affected by branch age and genetic entry (p < 0.05). • In general the average branch size could be decreased especially in lower tree canopy by denser spacing during the early phase of the rotation, but only at the expense of tree growth. Correspondingly differences between origins are mainly related to their differences in stem growth

DDFT calibration and investigation of an anisotropic phase-field crystal model

The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation. Further its morphology diagram is explored. In particular we investigated the influence of anisotropy and undercooling on the process of nucleation and microstructure formation from atomic to the microscale. To that end numerical simulations were performed varying those dimensionless parameters which represent anisotropy and undercooling in our anisotropic phase-field crystal (APFC) model. The results from these numerical simulations are summarized in terms of a morphology diagram of the stable state phase. These stable phases are also investigated with respect to their kinetics and characteristic morphological features.Comment: It contain 13 pages and total of 7 figure

Improved stability of black silicon detectors using aluminum oxide surface passivation

Publisher Copyright: © 2021 ESA and CNESWe have studied how high-energy electron irradiation (12 MeV, total dose 66 krad(Si)) and long term humidity exposure (75%, 75 °C, 500 hours) influence the induced junction black silicon or planar photodiode characteristics. In our case, the induced junction is formed using n-type silicon and atomic-layer deposited aluminum oxide (Al2O3), which contains a large negative fixed charge. We compare the results with corresponding planar pn-junction detectors passivated with either with silicon dioxide (SiO2) or Al2O3. The results show that the induced junction detectors remain stable as their responsivity remains nearly unaffected during the electron beam irradiation. On the other hand, the SiO2 passivated counterparts that included conventional pn-junction degrade heavily, which is seen as strongly reduced UV response. Similarly, after humidity test the response of the induced junction detector remains unaffected, while the pn-junction detectors passivated with SiO2 degrade significantly, for instance, the response at 200 nm reduces to 50% from the original value. Interestingly, the pn-junction detectors passivated with Al2O3 exhibit no degradation of UV response, indicating that the surface passivation properties of Al2O3 are more stable than SiO2 under the studied conditions. This phenomenon is further confirmed with PC1D simulations suggesting that the UV degradation results from increased surface recombination velocity. To conclude, the results presented here suggest that black silicon photodiodes containing Al2O3-based induced junction are highly promising alternatives for applications that require the best performance and long-term stability under ionizing and humid conditions.Peer reviewe

Changes in the production rate of secondary aerosol particles in Central Europe in view of decreasing SO2 emissions between 1996 and 2006

In anthropogenically influenced atmospheres, sulphur dioxide (SO2) is the main precursor of gaseous sulphuric acid (H2SO4), which in turn is a main precursor for atmospheric particle nucleation. As a result of socio-economic changes, East Germany has seen a dramatic decrease in anthropogenic SO2 emissions between 1989 and present, as documented by routine air quality measurements in many locations. We have attempted to evaluate the influence of changing SO2 concentrations on the frequency and intensity of new particle formation (NPF) using two different data sets (1996–1997; 2003–2006) of experimental particle number size distributions (diameter range 3–750 nm) from the atmospheric research station Melpitz near Leipzig, Germany. Between the two periods SO2 concentrations decreased by 65% on average, while the frequency of NPF events dropped by 45%. Meanwhile, the average formation rate of 3 nm particles decreased by 68% on average. The trends were statistically significant and therefore suggest a connection between the availability of anthropogenic SO2 and freshly formed new particles. In contrast to the decrease in new particle formation, we found an increase in the mean growth rate of freshly nucleated particles (+22%), suggesting that particle nucleation and subsequent growth into larger sizes are delineated with respect to their precursor species. Using three basic parameters, the condensation sink for H2SO4, the SO2 concentration, and the global radiation intensity, we were able to define the characteristic range of atmospheric conditions under which particle formation events take place at the Melpitz site. While the decrease in the concentrations and formation rates of the new particles was rather evident, no similar decrease was found with respect to the generation of cloud condensation nuclei (CCN; particle diameter >100 nm) as a result of atmospheric nucleation events. On the contrary, the production of CCN following nucleation events appears to have increased by tens of percents. Our aerosol dynamics model simulations suggest that such an increase can be caused by the increased particle growth rate