Skip to content
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Infrared absorption of MgO at high pressures and temperatures: A molecular dynamic study
Journal of Chemical Physics, Volume 131, No. 1, Article 014506, Year 2009
Notification
URL copied to clipboard!
Description
We calculate by molecular dynamics the optical functions of MgO in the far infrared region 100-1000 cm-1, for pressures up to 40 GPa and temperatures up to 4000 K. An ab initio parametrized many-body force field is used to generate the trajectories. Infrared spectra are obtained from the time correlation of the polarization, and from Kramers-Kronig relations. The calculated spectra agree well with experimental data at ambient pressure. We find that the infrared absorption of MgO at CO2 laser frequencies increases substantially with both pressure and temperature and we argue that this may explain the underestimation, with respect to theoretical calculations, of the high-pressure melting temperature of MgO determined in CO2 laser-heated diamond-anvil cell experiments. © 2009 American Institute of Physics.
Authors & Co-Authors
Adebayo, Gboyega Augustine
Nigeria, Abeokuta
Federal University of Agriculture, Abeokuta
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Liang, Yunfeng
Italy, Trieste
Scuola Internazionale Superiore Di Studi Avanzati
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Canada, Saskatoon
University of Saskatchewan
Miranda, Caetano Rodrigues
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Japan, Kyoto
Kyoto University
Scandolo, Sandro
Italy, Trieste
Abdus Salam International Centre for Theoretical Physics
Italy, Trieste
Democritos Modeling Center for Research in Atomistic Simulation
Statistics
Citations: 18
Authors: 4
Affiliations: 6
Identifiers
Doi:
10.1063/1.3146902
ISSN:
00219606