Alldredge, G. P.

Hansen, Flemming Yssing

McMurry, H. L.

F. Y. Hansen

G. P. Alldredge

H. L. McMurry

Crossref

Calculation of the phonon density of states and related thermodynamic properties for trigonal selenium

The phonon density of states for trigonal selenium has been calculated on the basis of a short range force model giving good overall agreement with experimental room temperature phonon dispersion data. A qualitative comparison with an experimental determination of the phonon density of states shows similarities in the gross features, but the experimental data lacks many of the finer details shown by the theoretical results due to resolution effects. The lattice dynamical contribution to the heat capacity CV is calculated and is found to be in good agreement with experimental determinations of Cp after transforming Cp to CV. The Journal of Chemical Physics is copyrighted by The American Institute of Physics

Online Research Database In Technology

                       General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.  • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal   If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.     Downloaded from orbit.dtu.dk on: Dec 17, 2017Calculation of the phonon density of states and related thermodynamic properties fortrigonal seleniumHansen, Flemming Yssing; Alldredge, G. P.; McMurry, H. L.Published in:Journal of Chemical PhysicsLink to article, DOI:10.1063/1.444795Publication date:1983Document VersionPublisher's PDF, also known as Version of recordLink back to DTU OrbitCitation (APA):Hansen, F. Y., Alldredge, G. P., & McMurry, H. L. (1983). Calculation of the phonon density of states and relatedthermodynamic properties for trigonal selenium. Journal of Chemical Physics, 78(2), 921-924. DOI:10.1063/1.444795Downloaded 21 Sep 2009 to 192.38.67.112. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jspDownloaded 21 Sep 2009 to 192.38.67.112. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jspDownloaded 21 Sep 2009 to 192.38.67.112. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jspDownloaded 21 Sep 2009 to 192.38.67.112. Redistribution subject to AIP license or copyright; see http://jcp.aip.org/jcp/copyright.jsp

http://orbit.dtu.dk/ws/files/3588962/hansen1.pdf

Calculation of the phonon density of states and related thermodynamic properties for trigonal selenium

Abstract

Similar works

Full text

Available Versions

Crossref

Online Research Database In Technology