Phonon spectra and thermal properties of some fcc metals using embedded-atom potentials /

By employing the embedded-atom potentials of Mei et ai.[l], we have calculated the dynamical matrices and phonon dispersion curves for six fee metals (Cu,Ag,Au,Ni,Pd and Pt). We have also investigated, within the quasiharmonic approximation, some other thermal properties of these metals which depend on the phonon density of states, such as the temperature dependence of lattice constant, coefficient of linear thermal expansion, isothermal and adiabatic bulk moduli, heat capacities at constant volume and constant pressure, Griineisen parameter and Debye temperature. The computed results are compared with the experimental findings wherever possible. The comparison shows a generally good agreement between the theoretical values and experimental data for all properties except the discrepancies of phonon frequencies and Debye temperature for Pd, Pt and Au. Further, we modify the parameters of this model for Pd and Pt and obtain the phonon dispersion curves which is in good agreement with experimental data.

Phonon spectra and temperature variation of thermodynamic properties of fcc metals via Finnis-Sinclair type many body potentials: Sutton-Chen and improved Sutton-Chen models

Volume(density)-independent pair-potentials cannot describe metallic cohesion adequately as the presence of the free electron gas renders the total energy strongly dependent on the electron density. The embedded atom method (EAM) addresses this issue by replacing part of the total energy with an explicitly density-dependent term called the embedding function. Finnis and Sinclair proposed a model where the embedding function is taken to be proportional to the square root of the electron density. Models of this type are known as Finnis-Sinclair many body potentials. In this work we study a particular parametrization of the Finnis-Sinclair type potential, called the "Sutton-Chen" model, and a later version, called the "Quantum Sutton-Chen" model, to study the phonon spectra and the temperature variation thermodynamic properties of fcc metals. Both models give poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. We identify the power law decay of the electron density with distance assumed by the model as the main cause of this behaviour and show that an exponentially decaying form of charge density improves the results significantly. Results for Sutton-Chen and our improved version of Sutton-Chen models are compared for four fcc metals: Cu, Ag, Au and Pt. The calculated properties are the phonon spectra, thermal expansion coefficient, isobaric heat capacity, adiabatic and isothermal bulk moduli, atomic root-mean-square displacement and Gr\"{u}neisen parameter. For the sake of comparison we have also considered two other models where the distance-dependence of the charge density is an exponential multiplied by polynomials. None of these models exhibits the instability against thermal expansion (premature melting) as shown by the Sutton-Chen model. We also present results obtained via pure pair potential models, in order to identify advantages and disadvantages of methods used to obtain the parameters of these potentials.

The crystal and molecular structure of thiamine hydroiodide /|nWilliam Edward Lee. -- 260 St. Catharines [Ont.] : Dept. of Chemistry, Brock University,

The x-ray crystal structure of thiamine hydroiodide,C1ZH18N40S12' has been determined. The unit cell parameters are a = 13.84 ± 0.03, o b = 7.44 ± 0.01, c = 20.24 ± 0.02 A, 8 = 120.52 ± 0.07°, space group P2/c, z = 4. A total of 1445 reflections having ,2 > 2o(F2), 26 < 40° were collected on a Picker four-circle diffractometer with MoKa radiation by the 26 scan technique. The structure was solved by the heavy atom method. The iodine and sulphur atoms were refined anisotropically; only the positional parameters were refined for the hydrogen atoms. Successive least squares cycles yielded an unweighted R factor of 0.054. The site of protonation of the pyrimidine ring is the nitrogen opposite the amino group. The overall structure conforms very closely to the structures of other related thiamine compounds. The bonding surrounding the iodine atoms is distorted tetrahedral. The iodine atoms make several contacts with surrounding atoms most of them at or near the van der Waal's distances A thiaminium tetrachlorocobaltate salt was produced whose molecular and crystal structure was j~dged to be isomorphous to thiaminium tetrachlorocadmate.

An analysis of decoupling procedures in generating thermal Green's functions of O([lambda]â ´) by the Zubarev equation of motion method

The Zubarev equation of motion method has been applied to an anharmonic crystal of O( ,,4). All possible decoupling schemes have been interpreted in order to determine finite temperature expressions for the one phonon Green's function (and self energy) to 0()\4) for a crystal in which every atom is on a site of inversion symmetry. In order to provide a check of these results, the Helmholtz free energy expressions derived from the self energy expressions, have been shown to agree in the high temperature limit with the results obtained from the diagrammatic method. Expressions for the correlation functions that are related to the mean square displacement have been derived to 0(1\4) in the high temperature limit.

Letting go : a self-study utilizing critical literacy as method in improving my practice /

This is a Self-study about my role as a teacher, driven by the question: "How do I improve my practice?" (Whitehead, 1989)? In this study, I explored the discomfort that I had with the way that I had been teaching. Specifically, I worked to uncover the reasons behind my obsessive (mis)management of my students. I wrote of how I came to give my Self permission for this critique: how I came to know that all knowledge is a construction, and that my practice, too, is a construction. I grounded this journey within my experiences. I constructed these experiences in narrative fomi in order to reach a greater understanding of how I came to be the teacher I initially was. I explored metaphors that impacted my practice, re-constructed them, and saw more clearly the assumptions and influences that have guided my teaching. I centred my inquiry into my teaching within an Action Reflection methodology, bon-owing Jack Whitehead's (1989) term to describe my version of Action Research. I relied upon the embedded cyclical pattern of Action Reflection to understand my teaching Self: beginning from a critical moment, reflecting upon it, and then taking appropriate action, and continuing in this way, working to improve my practice. To understand these critical moments, I developed a personal definition of critical literacy. I then tumed this definition inward. In treating my practice as a textual production, I applied critical literacy as a framework in coming to know and understand the construction that is my teaching. I grounded my thesis journey within my Self, positioning my study within my experiences of being a grade 1 teacher struggling to teach critical literacy. I then repositioned my journey to that of a grade 1 teacher struggling to use critical literacy to improve my practice. This journey, then, is about the transition from critical literacyit as-subject to critical literacy-as-instmctional-method in improving my practice. I joumeyed inwards, using a critical moment to build new understandings, leading me to the next critical moment, and continued in this cyclical way. I worked in this meandering yet deliberate way to reach a new place in my teaching: one that is more inclusive of all the voices in my room. I concluded my journey with a beginning: a beginning of re-visioning my practice. In telling the stories of my journey, of my teaching, of my experiences, I changed into the teacher that I am more comfortable with. I've come to the frightening conclusion that I am the decisive element in the classroom. It's my personal approach that creates the climate. It's my daily mood that makes the weather As a teacher, I possess a tremendous power to make a person's life miserable or joyous. I can be a tool of torture or an instrument of inspiration. I can humiliate or humour, hurt or heal. In all situations, it is my response that decides whether a crisis will be escalated or de-escalated and a person humanized or de-humanized. (Ginott, as cited in Buscaglia, 2002, p. 22)