Diffusion in thorium carbide: A first-principles study

Daroca, D. Pérez; Llois, A.M.; Mosca, H.O.

doi:10.1016/j.jnucmat.2015.10.011

Cited by 7 publications

(1 citation statement)

References 33 publications

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“…The thorium-sulfides are produced when the thorium-oxides are vulcanized during recycling, and its specific properties have not been studied before our group's research [10]. In the past, lots of researches of these thorium compounds about the structural stabilities, phase transitions, elastic properties and electronic properties have been extensively studied at ambient and high pressure [11][12][13][14][15][16][17][18][19][20][21]. In our group, we are interested in the geometric and electronic structures at ambient and high pressure conditions of thorium compounds.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of pressure-induced phase transitions, mechanical and thermodynamic properties of ThBC

Sun

Liao

Zhang

et al. 2021

J. Phys.: Condens. Matter

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First-principles calculations and particle swarm optimization algorithm are combined to predict the crystal structures in the pressure range from 0 to 100 GPa. Four phases of ThBC are determined, including the P4122, Cmcm, Cmce and Immm phases, in which the Cmcm, Cmce and Immm phases are newly predicted structures. The mechanical, electronic and thermodynamic properties of the four phases are investigated. According to the enthalpy–pressure and volume–pressure curves, the phase transition pressure from the P4122 phase to the Cmcm phase is 15 GPa, the Cmcm to the Cmce is 36 GPa and the Cmce to the Immm is 69 GPa. All the transitions belong to the first-order phase transition. Based on the calculated elastic constants, the P4122, Cmcm, Cmce and Immm phases exhibit brittle nature. The Young’s moduli show that the P4122 phase has the largest degree of anisotropy, and the Immm phase has the smallest. The calculated density of states reveal that the P4122, Cmcm, Cmce and Immm phases are all metallic.

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