Phonon spectra and thermodynamic properties of rare gas solids based on empirical and semi-empirical (ab initio) two-body potentials : a comparative study /

We study the phonon dispersion, cohesive and thermal properties of raxe gas solids Ne, Ar, Kr, and Xe, using a variety of potentials obtained from different approaches; such as, fitting to crystal properties, purely ab initio calculations for molecules and dimers or ab initio calculations for solid crystalline phase, a combination of ab initio calculations and fitting to either gas phase data or sohd state properties. We explore whether potentials derived with a certain approaxih have any obvious benefit over the others in reproducing the solid state properties. In particular, we study phonon dispersion, isothermal ajid adiabatic bulk moduli, thermal expansion, and elastic (shear) constants as a function of temperatiue. Anharmonic effects on thermal expansion, specific heat, and bulk moduli have been studied using A^ perturbation theory in the high temperature limit using the neaxest-neighbor central force (nncf) model as developed by Shukla and MacDonald [4]. In our study, we find that potentials based on fitting to the crystal properties have some advantage, particularly for Kr and Xe, in terms of reproducing the thermodynamic properties over an extended range of temperatiures, but agreement with the phonon frequencies with the measured values is not guaranteed. For the lighter element Ne, the LJ potential which is based on fitting to the gas phase data produces best results for the thermodynamic properties; however, the Eggenberger potential for Ne, where the potential is based on combining ab initio quantum chemical calculations and molecular dynamics simulations, produces results that have better agreement with the measured dispersion, and elastic (shear) values. For At, the Morse-type potential, which is based on M0ller-Plesset perturbation theory to fourth order (MP4) ab initio calculations, yields the best results for the thermodynamic properties, elastic (shear) constants, and the phonon dispersion curves.

Families of the traumatically brian-injured : a case study approach to perceptions of quality of service, degree of satisfaction, and family needs /

The purpose of this qualitative research study was to foster an understanding of the rehabilitation counselling practice offamilies of the brain-injured. Specifically, the study explores the perceptions of stakeholders in regards to the degree of satisfaction with the quality of service received. Questionnaires were administered, and semi-structured, openended interviews were conducted, with six participating families (n=8). Preliminary data were collected via two instruments: (i) the Family Participant Questionnaire, consisting of participants' sample characteristics, information pertaining to the history of the family, details of the injury, and information relating to the type, use, and need offamily services utilized; and (ii) the Community Integration Questionnaire, a measurement of the degree of social displacementllevel of community integration of the injured family member. Utilizing the procedural steps outlined by Colaizzi's (1978) method of protocol analysis, recommendations for a future program based on related and current family needs are discussed in detail. Substantiating and supporting information are offered to rehabilitation practitioners, educational planners, and policymakers alike, concerning the degree of satisfaction with rehabilitative service, and the means of improving upon the overall quality of health care to families of the brain-injured. Implications for clinical practice and research are also raised for discussion.

Male and Female Perspectives on Female Principals in South Africa

In South Africa, women are at a high risk of discrimination and opposition to authority when they obtain leadership positions, especially in education (Gouws & Kotze, 2007). The purpose of this study was to inquire into 10 secondary school educators’ perceptions of female principals’ effectiveness in two South African schools. Qualitative case study research methodology included interviews, as well as participant observations and semi-structured interviews. These interviews were conducted within two school settings in South Africa. The participants were teachers, department heads, and deputy principals. When the data were analyzed, it was found that all participants wanted a leader who was transformational and there was a strong preference for those who had feminine traits. This research showed the strong desire for transformational leaders as well as how feminine characteristics are not only starting to become more accepted, but also are now becoming preferred.

A Mixed-Method Study of Educator Knowledge and Practice Related to Student Socio-moral Development

The purpose of this study was to explore elementary educators’ knowledge of moral development, how this knowledge relates to their beliefs and sense of efficacy pertaining to character education practices and the socio-moral reasoning of their students. It was hypothesized that educators’ beliefs and practices related to character education would reflect their pedagogy rather than knowledge of moral development theory. It was further hypothesized that there would be differences in student socio-moral reasoning specifically the beliefs and desires that guide actions would differ based on grade and gender. This mixed-method study employing self-report questionnaires, open response vignettes, and semi-structured educator interviews yielded quantitative and qualitative data. Findings indicated socio-moral reasoning of students differed according to grade (age) and gender. Knowledge of moral development theory was found to vary among participants however some practices employed by educators did align with a social cognitive approach to moral development. Significant variables identified consistently among educator and student participants included, autonomy, social competence, sense of school community, and supportiveness. These variables, in conjunction with a sense of fairness, have been identified elsewhere as foundational to moral development (Nucci, 2009), and intrinsic motivation (Ryan & Deci, 2000) and are relevant to educators working to develop student socio-moral reasoning as an aspect of character.