Inelastic Neutron Scattering Study of Phonon Density of States of Iodine Oxides and First-Principles Calculations

Alexander I. Kolesnikov, Aravind Krishnamoorthy, Ken Ichi Nomura, Zhongqing Wu, Douglas L. Abernathy, Ashfia Huq, Garrett E. Granroth, Karl O. Christe, Ralf Haiges, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Research output: Contribution to journalArticlepeer-review

Abstract

Iodine oxides I2Oy (y = 4, 5, 6) crystallize into atypical structures that fall between molecular- and framework-base types and exhibit high reactivity in an ambient environment, a property highly desired in the so-called “agent defeat materials”. Inelastic neutron scattering experiments were performed to determine the phonon density of states of the newly synthesized I2O5 and I2O6 samples. First-principles calculations were carried out for I2O4, I2O5, and I2O6 to predict their thermodynamic properties and phonon density of states. Comparison of the INS data with the Raman and infrared measurements as well as the first-principles calculations sheds light on their distinctive, anisotropic thermomechanical properties.

Original languageEnglish
Pages (from-to)10080-10087
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume14
Issue number44
DOIs
StatePublished - Nov 9 2023

Funding

This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, Neutron Scattering and Instrumentation Sciences program, under Award No. DE-SC0023146. A portion of this research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. We thank Dr. Yun Liu for his assistance in obtaining some initial neutron-diffraction data at the NIST facility, Dr. J. P. Hodges for help with experiment at POWGEN (SNS, ORNL), and Dr. C. K. Loong for his helpful comments during planning of the experiment and preparation of the manuscript.

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