Zobrazeno 1 - 7
of 7
pro vyhledávání: '"G D Barrera"'
Publikováno v:
Chemical physics
317 (2005): 119–129.
info:cnr-pdr/source/autori:Barrera G. D.; Colognesi D.; Mitchell P. C. H.; Ramirez-Cuesta A. J./titolo:LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides/doi:/rivista:Chemical physics (Print)/anno:2005/pagina_da:119/pagina_a:129/intervallo_pagine:119–129/volume:317
317 (2005): 119–129.
info:cnr-pdr/source/autori:Barrera G. D.; Colognesi D.; Mitchell P. C. H.; Ramirez-Cuesta A. J./titolo:LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides/doi:/rivista:Chemical physics (Print)/anno:2005/pagina_da:119/pagina_a:129/intervallo_pagine:119–129/volume:317
In a previous work, we carried out inelastic neutron scattering (INS) spectroscopy experiments and preliminary first principles calculations on alkali metal hydrides. The complete series of alkali metal hydrides, LiH, NaH, KH, RbH and CsH was measure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8f691807c741647d2b4eed6e8212ca76
https://doi.org/10.1016/j.chemphys.2005.04.027
https://doi.org/10.1016/j.chemphys.2005.04.027
Autor:
G. Corradi, Marco Zoppi, Gudrun Auffermann, G. D. Barrera, Anibal J. Ramirez-Cuesta, Daniele Colognesi
Publikováno v:
Journal of physics. Condensed matter
16 (2004): 5731–5743. doi:10.1088/0953-8984/16/32/010
info:cnr-pdr/source/autori:Auffermann G. (1); Barrera G. D. (2); Colognesi D. (3); Corradi G. (3); Ramirez-Cuesta A. J. (4); Zoppi M. (3)/titolo:Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering/doi:10.1088%2F0953-8984%2F16%2F32%2F010/rivista:Journal of physics. Condensed matter (Print)/anno:2004/pagina_da:5731/pagina_a:5743/intervallo_pagine:5731–5743/volume:16
16 (2004): 5731–5743. doi:10.1088/0953-8984/16/32/010
info:cnr-pdr/source/autori:Auffermann G. (1); Barrera G. D. (2); Colognesi D. (3); Corradi G. (3); Ramirez-Cuesta A. J. (4); Zoppi M. (3)/titolo:Hydrogen dynamics in heavy alkali metal hydrides obtained through inelastic neutron scattering/doi:10.1088%2F0953-8984%2F16%2F32%2F010/rivista:Journal of physics. Condensed matter (Print)/anno:2004/pagina_da:5731/pagina_a:5743/intervallo_pagine:5731–5743/volume:16
Inelastic neutron scattering spectra from polycrystalline NaH, KH, RbH and CsH, measured at low temperature in the energy transfer range 3 meV < E < 500 meV, are reported. From the medium-energy regions, coinciding with the optical phonon bands, accu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf0923b1115970bc2d21bae53d68c0d6
https://doi.org/10.1088/0953-8984/16/32/010
https://doi.org/10.1088/0953-8984/16/32/010
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 8:389-401
The structures and energetics of Cu-Au alloys over a wide range of temperatures are studied using a combination of quasi-harmonic (QH) lattice dynamics and Monte Carlo (MC) simulations at constant temperature and constant pressure. The many-body pote
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62e2e1851624d0bef5927b0f2cc03caf
https://doi.org/10.1088/0965-0393/8/3/317
https://doi.org/10.1088/0965-0393/8/3/317
Autor:
A. Batana, G. D. Barrera
Publikováno v:
physica status solidi (b). 179:59-75
General expressions to calculate the first, second-, and third-order coupling parameters considering a general interatomic model that includes both two- and three-body uncoupled forces are given. These formulae are applied to deduce the analytic expr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5856ede393bee3f58d18d4d2d7708e63
https://doi.org/10.1002/pssb.2221790108
https://doi.org/10.1002/pssb.2221790108
Publikováno v:
Journal of alloys and compounds 427 (2007): 18–24. doi:10.1016/j.jallcom.2006.03.031
info:cnr-pdr/source/autori:Colognesi D. (a); Barrera G. (b); Ramirez-Cuesta A. J. (c); Zoppi M. (a)/titolo:Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering/doi:10.1016%2Fj.jallcom.2006.03.031/rivista:Journal of alloys and compounds/anno:2007/pagina_da:18/pagina_a:24/intervallo_pagine:18–24/volume:427
info:cnr-pdr/source/autori:Colognesi D. (a); Barrera G. (b); Ramirez-Cuesta A. J. (c); Zoppi M. (a)/titolo:Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering/doi:10.1016%2Fj.jallcom.2006.03.031/rivista:Journal of alloys and compounds/anno:2007/pagina_da:18/pagina_a:24/intervallo_pagine:18–24/volume:427
Inelastic neutron scattering patterns from polycrystalline CaH2, SrH2 and BaH2, measured on TOSCA-II spectrometer at low temperature in the energy transfer range 3 meV < E < 500 meV are reported. From the medium-energy regions, coinciding with optica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c84fb9ea9953d1a603fa0cbae216d403
https://www.sciencedirect.com/science/article/abs/pii/S0925838806003082
https://www.sciencedirect.com/science/article/abs/pii/S0925838806003082
We have performed the first completely ab initio lattice dynamics calculation of the full orthorhombic cell of polyethylene using periodic density functional theory in the local density approximation (LDA) and the generalized gradient approximation (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::54b392838aa0fc224362a9ed38eea854
http://pubs.acs.org/doi/pdf/10.1021/ma052602e
http://pubs.acs.org/doi/pdf/10.1021/ma052602e
Autor:
F M Marquez, C Cienfuegos, B K Pongsai, M Yu Lavrentiev, N L Allan, J A Purton and G D Barrera
Publikováno v:
Modelling & Simulation in Materials Science & Engineering; 3/1/2003, Vol. 11 Issue 2, p115-126, 12p