Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles
Source abstract
Abstract
By including phonon-assisted transitions within plane-wave density functional theory methods for calculating the x-ray absorption spectrum (XAS), we obtain the Al K-edge XAS at 300 K for two crystalline Al2O3 phases. The 300 K XAS reproduces the pre-edge peak for α-Al2O3, which is not visible at the static lattice level of approximation. Configurations from Monte Carlo sampling of the γ-Al2O3 phase space at the 300 K XAS correctly describe two out of the three experimental peaks. We show that the second peak arises from 1s to mixed s-p transitions and is absent in the 0 K XAS. This letter serves as an insight into the electronic origins of the characteristic peaks in the Al K-edge XAS for alumina crystals.
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Research context
OpenAlex topics: X-ray Diffraction in Crystallography · High-pressure geophysics and materials · Thermal Expansion and Ionic Conductivity
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge 1 , J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
Department of Materials Science and Metallurgy, University of Cambridge 2 , 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
School of Metallurgy and Materials, University of Birmingham 3 , Edgbaston, Birmingham B15 2TT, United Kingdom
Funding
UK Research and Innovation · Engineering and Physical Sciences Research Council · Gates Cambridge Trust · Winton Programme for the Physics of Sustainability · Science and Technology Facilities Council
References (38)
Show source-provided references
1. Ceram. Int. · 2006 · 32 · 36910.1016/j.ceramint.2005.04.001 ↗
2. Procedia Mater. Sci. · 2014 · 5 · 259510.1016/j.mspro.2014.07.520 ↗
3. Pharma Innovation · 2017 · 6 · 23610.1109/ISCAS.2013.856319 ↗
4. Eur. J. Inorg. Chem. · 2005 · 339310.1002/ejic.200500348 ↗
5. J. Mater. Chem. A · 2013 · 1 · 1173510.1039/c3ta12240a ↗
6. Cell Rep. Phys. Sci. · 2020 · 1 · 10011210.1016/j.xcrp.2020.100112 ↗
7. Phys. Chem. Chem. Phys. · 2001 · 3 · 192510.1039/b100610j ↗
8. Inorg. Chem. · 2017 · 56 · 571010.1021/acs.inorgchem.7b00280 ↗
9. J. Phys.: Condens. Matter · 1996 · 8 · 369110.1088/0953-8984/8/20/015 ↗
10. Am. Mineral. · 1995 · 80 · 43210.2138/am-1995-5-602 ↗
11. Phys. Rev. B · 2010 · 81 · 11512510.1103/PhysRevB.81.115125 ↗
12. J. Phys.: Conf. Ser. · 2009 · 190 · 01200310.1088/1742-6596/190/1/012003 ↗
13. J. Chem. Phys. · 2014 · 141 · 13411310.1063/1.4897261 ↗
14. Phys. Rev. B · 2015 · 92 · 14431010.1103/physrevb.92.144310 ↗
15. Phys. Chem. Chem. Phys. · 2017 · 19 · 624610.1039/c6cp08393e ↗
16. J. Phys.: Condens. Matter · 2009 · 21 · 10420310.1088/0953-8984/21/10/104203 ↗
17. J. Phys.: Condens. Matter · 2009 · 21 · 10420410.1088/0953-8984/21/10/104204 ↗
18. Mater. Trans. · 2004 · 45 · 199110.2320/matertrans.45.1991 ↗
19. Phys. Rev. B · 2007 · 75 · 18420510.1103/physrevb.75.184205 ↗
20. Z. Kristallogr. · 2005 · 220 · 56710.1524/zkri.220.5.567.65075 ↗
21. 1950
22. Phys. Rev. · 1951 · 82 · 28110.1103/physrev.82.281.2 ↗
23. J. Chem. Phys. · 1952 · 20 · 175210.1063/1.1700283 ↗
24. J. Phys.: Condens. Matter · 2018 · 30 · 08300110.1088/1361-648x/aaa737 ↗
25. Chem. Geol. · 2004 · 213 · 6310.1016/j.chemgeo.2004.08.033 ↗
26. Geochim. Cosmochim. Acta · 2004 · 68 · 507110.1016/j.gca.2004.05.048 ↗
27. Chem. Geol. · 2004 · 213 · 15310.1016/j.chemgeo.2004.08.039 ↗
28. Acta Mater. · 2020 · 182 · 25710.1016/j.actamat.2019.10.027 ↗
29. Acta Crystallogr., Sect. C · 2006 · 62 · i8310.1107/S0108270106026850 ↗
30. Phys. Rev. B · 2004 · 70 · 12540210.1103/physrevb.70.125402 ↗
31. J. Catal. · 2004 · 226 · 5410.1016/j.jcat.2004.04.020 ↗
32. Phys. Rev. B · 2003 · 68 · 14411010.1103/physrevb.68.144110 ↗
33. J. Catal. · 2020 · 392 · 33610.1016/j.jcat.2020.10.010 ↗
34. J. Phys.: Condens. Matter · 2021 · 33 · 15400510.1088/1361-648x/abdf00 ↗
35. Phys. Chem. Chem. Phys. · 2022 · 24 · 1346110.1039/d2cp01167k ↗
36. Int. J. Quantum Chem. · 2021 · 121 · e2655910.1002/qua.26559 ↗
37. Phys. Rev. B · 2007 · 76 · 01430110.1103/physrevb.76.014301 ↗
38. High Energy Density Phys. · 2021 · 40 · 10094010.1016/j.hedp.2021.100940 ↗