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Abstract:

For crystals in which relative positions of atoms within the unit cell are not wholly determined by symmetry, a complete application of the quasiharmonic approximation requires the minimization of the free energy with respect to both external (ηλ) and internal (εj) strains. The zero static internal stress approximation first minimizes the static lattice energy with respect to the εj for each state of external strain; the total free energy is then minimized only with respect to the ηλ. We show that although this gives an incorrect internal strain, to the first order it gives the correct external strain at each temperature; in principle, errors are thus of the same order as those due to the use of the quasiharmonic approximation. In particular, recent calculations by Lacks [D. J. Lacks, J. Chem. Phys. 103, 5085 (1995)] of the effect of deuteration on the molar volume of polyethylene are shown by the present analysis to include indirectly the effect of vibrational stretching of the C-H(D) bonds, and their reasonable agreement with room temperature measurements may after all not be fortuitous. © 1996 American Institute of Physics.

Registro:

Documento: Artículo
Título:The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes
Autor:Allan, N.L.; Barren, T.H.K.; Bruno, J.A.O.
Filiación:School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 ITS, United Kingdom
Grupo de Química Teórica, Departamento de Química Inorgánica, Analítica y Química Física, Ciudad Universitaria, (1428) Buenos Aires, Argentina
Año:1996
Volumen:105
Número:18
Página de inicio:8300
Página de fin:8303
DOI: http://dx.doi.org/10.1063/1.472684
Título revista:Journal of Chemical Physics
Título revista abreviado:J Chem Phys
ISSN:00219606
CODEN:JCPSA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v105_n18_p8300_Allan

Referencias:

  • Barren, T.H.K., Klein, M.L., (1974) Dynamical Properties of Solids, 1, pp. 391-449. , edited by G. K. Horton and A. A. Maradudin North-Holland, Amsterdam
  • Allan, N.L., Leslie, M., Mackrodt, W.C., (1987) Adv. Ceram., 23, p. 257
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  • Pavese, A., Catti, M., Parker, S.C., Wall, A., (1996) Phys. Chem. Miner., 23, p. 89
  • Lacks, D.J., Rutledge, G.C., (1994) J. Phys. Chem., 98, p. 1222
  • Lacks, D.J., Rutledge, G.C., (1994) Macromolecules, 27, p. 7197
  • Lacks, D.J., Rutledge, G.C., (1995) Macromolecules, 28, p. 1115
  • Lacks, D.J., (1995) J. Chem. Phys., 103, p. 5085
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  • Bates, F.S., Keith, H.D., McWhan, D.B., (1987) Macromolecules, 20, p. 3065
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  • Allan, N.L., Barren, T.H.K., Bruno, J.A.O., in preparation

Citas:

---------- APA ----------
Allan, N.L., Barren, T.H.K. & Bruno, J.A.O. (1996) . The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes. Journal of Chemical Physics, 105(18), 8300-8303.
http://dx.doi.org/10.1063/1.472684
---------- CHICAGO ----------
Allan, N.L., Barren, T.H.K., Bruno, J.A.O. "The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes" . Journal of Chemical Physics 105, no. 18 (1996) : 8300-8303.
http://dx.doi.org/10.1063/1.472684
---------- MLA ----------
Allan, N.L., Barren, T.H.K., Bruno, J.A.O. "The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes" . Journal of Chemical Physics, vol. 105, no. 18, 1996, pp. 8300-8303.
http://dx.doi.org/10.1063/1.472684
---------- VANCOUVER ----------
Allan, N.L., Barren, T.H.K., Bruno, J.A.O. The zero static internal stress approximation in lattice dynamics, and the calculation of isotope effects on molar volumes. J Chem Phys. 1996;105(18):8300-8303.
http://dx.doi.org/10.1063/1.472684