Detection of High-Pressure Electride Phases with X-ray Diffraction: A First Principles Analysis
ORAL
Abstract
The direct experimental detection of high pressure electride phases of matter is a challenging problem. It was suggested that the interstitial localization of valence electrons - a signature of the electride phase - could be detected in the x-ray diffraction experiments. We have used first-principles calculations to quantify detectable changes in the x-ray scattering patterns of high pressure electrides. A comparison of the electron localization function and the first principles charge density to corroborate the nature and extent of interstitial electron localization will be discussed as well.
*This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The funding through LDRD Grant No. 17-ERD-025 is thankfully acknowledged.
IM No. LLNL-ABS-795462.
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Presenters
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Rafi Ullah
- Lawrence Livermore Natl Lab