Phonon dispersion curves and atomic mean square displacement for several fcc and bcc materials

The atomic mean square displacement (MSD) and the phonon dispersion curves (PDC's) of a number of face-centred cubic (fcc) and body-centred cubic (bcc) materials have been calclllated from the quasiharmonic (QH) theory, the lowest order (A2 ) perturbation theory (PT) and a recently proposed Green's function (GF) method by Shukla and Hiibschle. The latter method includes certain anharmonic effects to all orders of anharmonicity. In order to determine the effect of the range of the interatomic interaction upon the anharmonic contributions to the MSD we have carried out our calculations for a Lennard-Jones (L-J) solid in the nearest-neighbour (NN) and next-nearest neighbour (NNN) approximations. These results can be presented in dimensionless units but if the NN and NNN results are to be compared with each other they must be converted to that of a real solid. When this is done for Xe, the QH MSD for the NN and NNN approximations are found to differ from each other by about 2%. For the A2 and GF results this difference amounts to 8% and 7% respectively. For the NN case we have also compared our PT results, which have been calculated exactly, with PT results calculated using a frequency-shift approximation. We conclude that this frequency-shift approximation is a poor approximation. We have calculated the MSD of five alkali metals, five bcc transition metals and seven fcc transition metals. The model potentials we have used include the Morse, modified Morse, and Rydberg potentials. In general the results obtained from the Green's function method are in the best agreement with experiment. However, this improvement is mostly qualitative and the values of MSD calculated from the Green's function method are not in much better agreement with the experimental data than those calculated from the QH theory. We have calculated the phonon dispersion curves (PDC's) of Na and Cu, using the 4 parameter modified Morse potential. In the case of Na, our results for the PDC's are in poor agreement with experiment. In the case of eu, the agreement between the tlleory and experiment is much better and in addition the results for the PDC's calclliated from the GF method are in better agreement with experiment that those obtained from the QH theory.

Abrasion, transport and distribution of sediment in selected streams of Southern Ontario and Western New York /

The rate of decrease in mean sediment size and weight per square metre along a 54 km reach of the Credit River was found to depend on variations in the channel geometry. The distribution of a specific sediment size consist of: (1) a transport zone; (2) an accumulation zone; and (3) a depletion zone. These zones shift downstream in response to downcurrent decreases in stream competence. Along a .285 km man-made pond, within the Credit River study area, the sediment is also characterized by downstream shifting accumulation zones for each finer clast size. The discharge required to initiate movement of 8 cm and 6 cm blocks in Cazenovia Creek is closely approximated by Baker and Ritter's equation. Incipient motion of blocks in Twenty Mile Creek is best predicted by Yalin's relation which is more efficient in deeper flows. The transport distance of blocks in both streams depends on channel roughness and geometry. Natural abrasion and distribution of clasts may depend on the size of the surrounding sediment and variations in flow competence. The cumulative percent weight loss with distance of laboratory abraded dolostone is defined by a power function. The decrease in weight of dolostone follows a negative exponential. In the abrasion mill, chipping causes the high initial weight loss of dolostone; crushing and grinding produce most of the subsequent weight loss. Clast size was found to have little effect on the abrasion of dolostone within the diameter range considered. Increasing the speed of the mill increased the initial amount of weight loss but decreased the rate of abrasion. The abrasion mill was found to produce more weight loss than stream action. The maximum percent weight loss determined from laboratory and field abrasion data is approximately 40 percent of the weight loss observed along the Credit River. Selective sorting of sediment explains the remaining percentage, not accounted for by abrasion.

A treatment of atomic mean square displacement in higher order perturbation theory

A general derivation of the anharmonic coefficients for a periodic lattice invoking the special case of the central force interaction is presented. All of the contributions to mean square displacement (MSD) to order 14 perturbation theory are enumerated. A direct correspondance is found between the high temperature limit MSD and high temperature limit free energy contributions up to and including 0(14). This correspondance follows from the detailed derivation of some of the contributions to MSD. Numerical results are obtained for all the MSD contributions to 0(14) using the Lennard-Jones potential for the lattice constants and temperatures for which the Monte Carlo results were calculated by Heiser, Shukla and Cowley. The Peierls approximation is also employed in order to simplify the numerical evaluation of the MSD contributions. The numerical results indicate the convergence of the perturbation expansion up to 75% of the melting temperature of the solid (TM) for the exact calculation; however, a better agreement with the Monte Carlo results is not obtained when the total of all 14 contributions is added to the 12 perturbation theory results. Using Peierls approximation the expansion converges up to 45% of TM• The MSD contributions arising in the Green's function method of Shukla and Hubschle are derived and enumerated up to and including 0(18). The total MSD from these selected contributions is in excellent agreement with their results at all temperatures. Theoretical values of the recoilless fraction for krypton are calculated from the MSD contributions for both the Lennard-Jones and Aziz potentials. The agreement with experimental values is quite good.

Biogeochemistry of Paleozoic brachiopods from New York State and Ontario

A comprehensive elemental, isotopic and microstructural analyses was undertaken of brachiopod calcites from the Hamilton Group (Middle Devonian), Clinton Group (Middle Silurian) and Middle to Upper Ordovician strata of Ontario and New York State. The majority of specimens were microstructurally and chemically preserved in a pristine state, although a number of specimens show some degree of post-depositional alteration. Brachiopod calcites from the Hamilton and Clinton Groups were altered by marine derived waters whereas Trenton Group (Middle Ordovician) brachiopods altered in meteorically derived fluids. Analysis of the elemental and isotopic compositions of pristine Hamilton Group brachiopods indicates there are several chemical relationships inherent to brachiopod calcite. Taxonomic differentiation of Mg, Sr and Na contents was evident in three co-occuring species from the Hamilton Group. Mean Mg contents of pristine brachiopods were respectively Athyris spiriferoides (1309ppm), Mucrospirifer mucronatus (1035ppm) and Mediospirifer audacula (789ppm). Similarly, taxonomic differentiation of shell calcite compositions was observed in co-occuring brachiopods from the Clinton Group (Middle Silurian) and the Trenton Group (Middle Ordovician). The taxonomic control of elemental regulation into shell calcite is probably related to the slightly different physiological systems and secretory mechanisms. A relationship was observed in Hamilton Group species between the depth of respective brachiopod communities and their Mg, Sr and Na contents. These elements were depleted in the shell calcites of deeper brachiopods compared to their counterparts in shallower reaches. Apparently shell calcite elemental composition is related to environmental conditions of the depositional setting, which may have controlled the secretory regime, mineral morphology of shell calcite and precipitation rates of each species. Despite the change in Mg, Sr and Na contents between beds and formations in response to environmental conditions, the taxonomic differentiation of shell calcite composition is maintained. Thus, it may be possible to predict relative depth changes in paleoenvironmental reconstructions using brachiopod calcite. This relationship of brachiopod chemistry to depth was also tested within a transgressiveregressive (T-R) cycle in the Rochester Shale Formation (Middle Silurian). Decreasing Mg, Sr and Na contents were observed in the transition from the shallow carbonates of the Irondequoit Formation to the deeper shales of the lowest 2 m of Rochester Shale. However, no isotopic and elemental trends were observed within the entire T-R cycle which suggests that either the water conditions did not change significantly or that the cycle is illusory. A similar relationship was observed between the Fe and Mn chemistries of shell calcite and redox/paleo-oxygen conditions. Hamilton Group brachiopods analysed from deeper areas of the shelf are enriched in Mn and Fe relative to those from shallow zones. The presence of black shales and dysaerobic faunas, during deposition of the Hamilton Group, suggests that the waters of the northern Appalachian Basin were stratified. The deeper brachiopods were marginally positioned above an oxycline and their shell calcites reflect periodic incursions of oxygen depleted water. Furthermore, analysis of Dalmanella from the black shales of the Collingwood Shale (Upper Ordovician) in comparison to those from the carbonates of the Verulam Formation (Middle Ordovician) confirm the relationship of Fe and Mn contents to periodic but not permanent incursions of low oxygen waters. The isotopic compositions of brachiopod calcite found in Hamilton Group (813C; +2.5% 0 to +5.5% 0; 8180 -2.50/00 to -4.00/00) and Clinton Group (813C; +4.00/00 to +6.0; 8180; -1.8% 0 to -3.60/ 00) are heavier than previously reported. Uncorrected paleotemperatures (assuming normal salinity, 0% 0 SMOW and no fractionation effects) derived from these isotopic values suggest that the Clinton sea temperature (Middle Silurian) ranged from 18°C to 28°C and Hamilton seas (Middle Devonian) ranged between 24°C and 29°C. In addition, the isotopic variation of brachiopod shell calcite is significant and is related to environmental conditions. Within a single time-correlative shell bed (the Demissa Bed; Hamilton Group) a positive isotopic shift of 2-2.5% 0 in 013C compositions and a positive shift of 1.0-1.50/00 in 0180 composition of shell calcite is observed, corresponding with a deepening of brachiopod habitats toward the axis of the Appalachian Basin. Moroever, a faunal succession from deeper Ambocoelia dominated brachiopod association to a shallow Tropidoleptus dominated assocation is reflected by isotopic shifts of 1.0-1.50/00. Although, other studies have emphasized the significance of ±20/oo shifts in brachiopod isotopic compositions, the recognition of isotopic variability in brachiopod calcite within single beds and within depositional settings such as the Appalachian Basin has important implications for the interpretation of secular isotopic trends. A significant proportion of the variation observed isotopic distribution during the Paleozoic is related to environmental conditions within the depositional setting.

Molecular dynamics calculation of mean square displacement in alkali metals and rare gas solids and comparison with lattice dynamics

Molec ul ar dynamics calculations of the mean sq ua re displacement have been carried out for the alkali metals Na, K and Cs and for an fcc nearest neighbour Lennard-Jones model applicable to rare gas solids. The computations for the alkalis were done for several temperatures for temperature vol ume a swell as for the the ze r 0 pressure ze ro zero pressure volume corresponding to each temperature. In the fcc case, results were obtained for a wide range of both the temperature and density. Lattice dynamics calculations of the harmonic and the lowe s t order anharmonic (cubic and quartic) contributions to the mean square displacement were performed for the same potential models as in the molecular dynamics calculations. The Brillouin zone sums arising in the harmonic and the quartic terms were computed for very large numbers of points in q-space, and were extrapolated to obtain results ful converged with respect to the number of points in the Brillouin zone.An excellent agreement between the lattice dynamics results was observed molecular dynamics and in the case of all the alkali metals, e~ept for the zero pressure case of CSt where the difference is about 15 % near the melting temperature. It was concluded that for the alkalis, the lowest order perturbation theory works well even at temperat ures close to the melting temperat ure. For the fcc nearest neighbour model it was found that the number of particles (256) used for the molecular dynamics calculations, produces a result which is somewhere between 10 and 20 % smaller than the value converged with respect to the number of particles. However, the general temperature dependence of the mean square displacement is the same in molecular dynamics and lattice dynamics for all temperatures at the highest densities examined, while at higher volumes and high temperatures the results diverge. This indicates the importance of the higher order (eg. ~* ) perturbation theory contributions in these cases.

On the equation of state and atomic mean square displacement of crystals

We have presented a Green's function method for the calculation of the atomic mean square displacement (MSD) for an anharmonic Hamil toni an . This method effectively sums a whole class of anharmonic contributions to MSD in the perturbation expansion in the high temperature limit. Using this formalism we have calculated the MSD for a nearest neighbour fcc Lennard Jones solid. The results show an improvement over the lowest order perturbation theory results, the difference with Monte Carlo calculations at temperatures close to melting is reduced from 11% to 3%. We also calculated the MSD for the Alkali metals Nat K/ Cs where a sixth neighbour interaction potential derived from the pseudopotential theory was employed in the calculations. The MSD by this method increases by 2.5% to 3.5% over the respective perturbation theory results. The MSD was calculated for Aluminum where different pseudopotential functions and a phenomenological Morse potential were used. The results show that the pseudopotentials provide better agreement with experimental data than the Morse potential. An excellent agreement with experiment over the whole temperature range is achieved with the Harrison modified point-ion pseudopotential with Hubbard-Sham screening function. We have calculated the thermodynamic properties of solid Kr by minimizing the total energy consisting of static and vibrational components, employing different schemes: The quasiharmonic theory (QH), ).2 and).4 perturbation theory, all terms up to 0 ().4) of the improved self consistent phonon theory (ISC), the ring diagrams up to o ().4) (RING), the iteration scheme (ITER) derived from the Greens's function method and a scheme consisting of ITER plus the remaining contributions of 0 ().4) which are not included in ITER which we call E(FULL). We have calculated the lattice constant, the volume expansion, the isothermal and adiabatic bulk modulus, the specific heat at constant volume and at constant pressure, and the Gruneisen parameter from two different potential functions: Lennard-Jones and Aziz. The Aziz potential gives generally a better agreement with experimental data than the LJ potential for the QH, ).2, ).4 and E(FULL) schemes. When only a partial sum of the).4 diagrams is used in the calculations (e.g. RING and ISC) the LJ results are in better agreement with experiment. The iteration scheme brings a definitive improvement over the).2 PT for both potentials.

The effects of postural threat on cognitive strategies used to maintain upright stance

It is well established that postural threat modifies postural control, although little is known regarding the underlying mechanism(s) responsible. It is possible that changes in postural control under conditions of elevated postural threat result from alterations in cognitive strategies. The purpose of this study was to determine the influence of elevated postural threat on cognitive strategies and to determine the relationship between postural control, psychological, and cognitive measures. It was hypothesized that elevated postural threat would cause a shift to more conscious control of posture. It was also expected that a relationship between fear of falling and postural control would exist that could be explained by changes in conscious control of posture. Forty-eight healthy young adults stood on a force plate at two different surface heights: ground level (LOW) and 3.2m above ground level (HIGH). Center of pressure (COP) summary measures calculated to quantify postural control were the mean position (AP-COP MP), root mean square (AP-COP RMS) and mean power frequency (AP-COP MPF) in the anteriorposterior direction. Trunk sway measures calculated in the pitch direction were trunk angle and trunk velocity. Psychological measures including perceived balance confidence, perceived fear of falling, perceived anxiety, and perceived stability were self reported. As a physiological indicator of anxiety, electrodermal activity was collected. The cognitive strategies assessed were movement reinvestment and attention focus. A modified state-sp-ecific version of the Movement Specific Reinvestment Scale was used to measure conscious motor processing (CMP) and movement self-consciousness (MSC). An attention focus questionnaire was developed to assess the amount of attention directed to internal and external sources. An effect of postural threat on cognitive strategies was observed as participants reported more conscious control and a greater concern or worry about their posture at the HIGH postural threat condition as well as an increased internal and external focus of attention. In addition changes in postural control, psychological, and physiological measures were found. The participants leaned away from the edge of the platform, the frequency of their postural adjustments increased, and the velocity of their trunk movements increased. Participants felt less confident, more fearful, more anxious, and less stable with an accompanying increase in physiological anxiety. Significant correlations between perceived anxiety, AP-COP MP, and cognitive measures revealed a possible relationship that could be mediated by cognitive measures. It was found that with greater conscious motor processing, more movement self-consciousness, and a greater amount of attention focused externally there was a larger shift of the mean position away from the edge of the platform. This thesis provides evidence that postural threat can influence cognitive strategies causing a shift to more conscious control of movement which is associated with leaning away from the edge of the platform. Shifting the position of the body away from the direction of the postural threat may reflect a cognitive strategy to ensure safety in this situation due to the inability to employ a stepping strategy when standing on an elevated platform.

A Shift in Role: The Perspectives of Ontario Secondary Principals Working in Data-Driven Environments

This study occurred in 2009 and questioned how Ontario secondary school principals perceived their role had changed, over a 7 year period, in response to the increased demands of data-driven school environments. Specifically, it sought to identify principals' perceptions on how high-stakes testing and data-driven environments had affected their role, tasks, and accountability responsibilities. This study contextualized the emergence of the Education Quality and Accountability Offices (EQAO) as a central influence in the creation of data-driven school environments, and conceptualized the role of the principal as using data to inform and persuade a shift in thinking about the use of data to improve instruction and student achievement. The findings of the study suggest that data-driven environments had helped principals reclaim their positional power as instructional leaders, using data as an avenue back into the classroom. The use of data shifted the responsibilities of the principal to persuade teachers to work collaboratively to improve classroom instruction in order to demonstrate accountability.

“You Know What I Mean?”- Language and Cultural Retention in Luso-Canadian Mothers in the Greater Toronto Area

The Portuguese community is one of the largest diasporic groups in the Greater Toronto Area and the choice of retention and transmission of language and culture to Luso-Canadians is crucial to the development and sustainability of the community. The overall objective of this study is to learn about the factors that influence Luso-Canadian mothers’ inclination to teach Portuguese language and cultural retention to their children. To explore this topic I employed a qualitative research design that included in-depth interviews conducted in 2012 with six Luso-Canadian mothers. Three central arguments emerged from the findings. First, Luso-Canadian mothers interviewed posses a pronounced desire for their children to succeed academically, and to provide opportunities that their children that they did not have. Second, five of the mothers attempt to achieve this mothering objective partly by disconnecting from their Portuguese roots, and by disassociating their children from the Portuguese language and culture. Third, the disconnection they experience and enact is influenced by the divisions evident in the Portuguese community in the GTA that divides regions and hierarchically ranks dialects, and groups. I conclude that the children in these households inevitably bear the prospects of maintaining a vibrant Portuguese community in the GTA and I propose that actions by the community in ranking dialects influence mothers’ decisions about transmitting language and culture to their children.

Canada’s new Open Access Policy: what does it mean for Brock researchers?

Presentation at Brock Library Spring Symposium 2015: What's really going on?

The Influence of Motivational Behaviours and Goal Profiles on Positive Youth Development

Positive Youth Development (PYD) research has started to shift focus onto how different internal factors such as temperament, dispositions, and/or personality characteristics could influence levels of PYD for youth participating is organized sport. The purpose of this study is to examine how different goal profiles, specifically categorized by diverse levels of task and ego orientation, can influence levels of PYD in an organized youth sport setting. One hundred youth sport participants (mean age = 16.8) completed the short form Youth Experiences Survey for Sport (short form YES-S; Sullivan et al., 2013) to measure PYD, as well as the Task and Ego Orientation in Sport Questionnaire (TEOSQ; Duba 1989) to assess each athlete’s goal profile. A TwoStep Cluster Analysis was used to classify each individual’s personal goal profile into 3 statistically different cluster groupings. Results indicated significant interaction between the PYD outcome factor of Initiative vs. Clusters [F(2,95)= 10.86, p < 0.001, p2= 0.19] as well as Goal Setting vs. Clusters [F(2,95)= 3.95, p < 0.05, p2= 0.08]. Post-hoc analyses provided results that suggest that those athletes who are more task oriented have fostered more positive outcomes from sport, therefore having more goal setting skills and initiative.

The contribution of skate blade properties to skating speed

The purpose of the study was to investigate the relative contribution of skate blade properties to on-ice skating speed. Thirty-two male ice hockey players (mean age = 19±2.65 yrs.) representing the Ontario Minor Hockey Association (OMHA; Midget AAA and Junior), Canadian Inter University Sport (CIS: Varsity), Ontario hockey league (OHL) and East Coast Hockey League (ECHL), and the playing positions of forwards (n=18) and defense (n=14) were recruited to participate. Skate related equipment worn by the players for the purpose of the research was documented and revealed that 80% of the players wore Bauer skates, Tuuk blade holders and LS2 skate blades. Subjects completed a battery of eight on-ice skating drills used to measure and compare two aspects of skating speed; acceleration [T1(s)] and total time to complete each drill [TT(s)] while skating on three skate blade conditions. The drills represented skills used in the game of hockey, both in isolation (e.g., forward skating, backward skating, stops and starts, and cornering) and in sequence to simulate the combination of skills used in a shift of game play. The three blade conditions consisted of (i) baseline, represented by the blades worn by the player throughout their current season of play; (ii) experimental blades (EB), represented by brand name experimental blades with manufacturers radius of contour and a standardized radius of hollow; and (iii) customized experimental blades (CEB), represented by the same brand name experimental blades sharpened to the players’ preference as identified in the baseline condition. No significant differences were found in acceleration time [T1(s)] or total time to complete [TT(s)] the isolated drills across blade conditions; however significant differences were revealed in both T1(s) and TT(s) measured during the execution of the sequenced drill across blade conditions. A iii Bonferroni post hoc test revealed that players skated significantly faster when skating on the CEB condition compared to the baseline condition (p≤.05). A questionnaire assessing subjects perceived comfort, confidence and effort expended while skating on the experimental blades revealed that players were significantly more comfortable when skating on the CEB versus the EB condition (p≤.05). Outcomes of the study provide evidence to suggest that the experimental skate blades customized with the players preferred blade sharpening characteristics results in faster skating speed in a combination drill representing skills performed in gameplay.