Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory

Nguyen, Manh-Thuong; Glezakou, Vassiliki-Alexandra; Rousseau, Roger; Paviet, Patricia D.

doi:10.1016/j.apmt.2023.101951

Applied Materials Today

2023

DOI: 10.1016/j.apmt.2023.101951

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Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory

Manh-Thuong Nguyen,

Vassiliki-Alexandra Glezakou,

Roger Rousseau

et al.

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2024

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Cited by 2 publications

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First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts

Duemmler,

Andersson,

Beeler

2024

Journal of Nuclear Materials

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First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts

Duemmler,

Andersson,

Beeler

2024

Journal of Nuclear Materials

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Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa–Lr)

Lu,

Zhang,

Liu

et al. 2024

J. Chem. Theory Comput.

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Relativistic pseudopotentials (PPs) and basis sets are the workhorses for modeling heavy elements of lanthanides and actinides. The norm-conserving Goedecker−Teter−Hutter (GTH) PP is advantageous for modeling lanthanide and actinide compounds and condensed systems because of its transferability and accuracy. In this work, we develop a set of well-benchmarked GTH-type 5f-in-core PPs with scalar-relativistic effects together with associated Gaussian basis sets for the most commonly encountered trivalent and tetravalent actinides [An(III), An(IV); An = Pa−Lr]. The 5f-in-core GTH PPs are constructed by placing 5f-subconfiguration 5f n of An(III) and 5f n−1 of An(IV) (n = 2−14) into the atomic core in the core−valence separation. The formalism of 5f-in-core GTH PPs circumvents the computational difficulty arising from the 5f open valence shell. The different performances of 5f-in-core GTH PPs for trivalent and tetravalent actinides are further analyzed from the chemical bonding features of actinides. We anticipate that the optimized 5f-in-core GTH PPs and Gaussian basis sets can be used to accelerate the costly first-principles modeling of structure-complicated actinide compounds and condensed-phase actinide systems.

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Exploring NaCl-PuCl3 molten salts with machine learning interatomic potentials and graph theory

Cited by 2 publications

References 40 publications

First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts

First-principles investigation of the thermophysical properties of NaCl, PuCl3, and NaCl-PuCl3 Molten salts

Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa–Lr)

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