Powder X-ray diffraction assisted evolutionary algorithm for crystal structure prediction
ORAL
Abstract
Under extreme pressures, elements often undergo a reorganization of their energy levels to counteract the influence of Pauli exclusion, Coulomb repulsion, and core orthogonality. This phenomenon is particularly noteworthy in alkali and alkaline earth metals, as well as various other elements, leading to the potential formation of high-pressure electrides (HPEs).[1] These compounds exhibit a unique characteristic wherein valence electrons seemingly localize within interstitial voids. Additionally, in certain compounds like alkali halides, it has been theorized that, under significant compression and/or oxidation, the inner shells of metals may even participate in the formation of chemical bonds.
The emergence of HPE and the activation of core-electrons in chemical interactions under compression are intricately governed by the principles of quantum mechanics.[2,3] Crafting intuitive models that comprehensively incorporate quantum effects in multi-electron interactions, enabling a deeper understanding and prediction of these exotic phenomena, proves to be a nontrivial challenge. Nonetheless, striking the right balance between rigorous quantum computations and more intuitive concepts, such as chemical bonding, is feasible, offering a pathway to unravel and anticipate the complexities arising in these high-pressure scenarios.
Guided by density functional theory (DFT) calculations, we will delve into the nuanced chemistry and electronic structures of alkali metals at non-ambient conditions, highlighting the key role of electronic transitions and orbital hybridization in the formation of HPE. [4,5]
[1] Y. Ma, M. Eremets, A. R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A. O. Lyakhov, M. Valle, V. Prakapenka, Nature 2009, 458, 182–185.
[2] M. Miao, Y. Sun, E. Zurek, H. Lin, Nat. Rev. Chem. 2020, 4, 508–527.
[3] C. S. Yoo, Matter Radiat. Extrem. 2020, 5, 018202.
[4] S. Racioppi, C. V. Storm, M. I. McMahon, E. Zurek, Angew. Chem. Int. Ed. 2023, 27, e202310802.
[5] S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-vx1df-v2.
The emergence of HPE and the activation of core-electrons in chemical interactions under compression are intricately governed by the principles of quantum mechanics.[2,3] Crafting intuitive models that comprehensively incorporate quantum effects in multi-electron interactions, enabling a deeper understanding and prediction of these exotic phenomena, proves to be a nontrivial challenge. Nonetheless, striking the right balance between rigorous quantum computations and more intuitive concepts, such as chemical bonding, is feasible, offering a pathway to unravel and anticipate the complexities arising in these high-pressure scenarios.
Guided by density functional theory (DFT) calculations, we will delve into the nuanced chemistry and electronic structures of alkali metals at non-ambient conditions, highlighting the key role of electronic transitions and orbital hybridization in the formation of HPE. [4,5]
[1] Y. Ma, M. Eremets, A. R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A. O. Lyakhov, M. Valle, V. Prakapenka, Nature 2009, 458, 182–185.
[2] M. Miao, Y. Sun, E. Zurek, H. Lin, Nat. Rev. Chem. 2020, 4, 508–527.
[3] C. S. Yoo, Matter Radiat. Extrem. 2020, 5, 018202.
[4] S. Racioppi, C. V. Storm, M. I. McMahon, E. Zurek, Angew. Chem. Int. Ed. 2023, 27, e202310802.
[5] S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-vx1df-v2.
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Publication: S. Racioppi, C. V. Storm, M. I. McMahon, E. Zurek, Angew. Chem. Int. Ed. 2023, 27, e202310802.<br>S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-vx1df-v2.<br>S. Racioppi, E. Zurek, ChemRxiv 2024, DOI 10.26434/chemrxiv-2024-xwcv5.
Presenters
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Stefano Racioppi
University of Buffalo, State Univ of NY - Buffalo
Authors
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Stefano Racioppi
University of Buffalo, State Univ of NY - Buffalo
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Eva D Zurek
State Univ of NY - Buffalo