First-principles study of point defects in thorium carbide

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

doi:10.1016/j.jnucmat.2014.07.046

Cited by 18 publications

(20 citation statements)

References 22 publications

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“…For the exchange and correlation potential the Generalized Gradient Approximation in the Per-deweBurkeeErzenhof (GGAePBE) formulation [20] was used. The reliability of this approximation, for Th and its compounds, has already been proven in several works, for example in ThC [13,17,21,22], in Th [3,23] and ThN [7,24,25]. A norm-conserving TroulliereMartins [26] pseudopotential was used for thorium.…”

Section: Calculation Detailsmentioning

confidence: 99%

Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

Daroca

Llois

Mosca

2017

Journal of Nuclear Materials

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Section: Calculation Detailsmentioning

confidence: 99%

Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

Daroca

Llois

Mosca

2017

Journal of Nuclear Materials

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“…Using the migration energies, together with the formation energies, obtained in a previous work [16] (see Table 1), the activation energies given by…”

Section: Self-diffusionmentioning

confidence: 99%

“…In our previous works, we obtained the phonon spectrum, the mechanical and thermophysical properties [15], reported on the energetics of several point defects [16] and studied the incorporation of He, Xe, Kr and O atoms in ThC [17].…”

Section: Introductionmentioning

confidence: 99%

Diffusion in thorium carbide: A first-principles study

Daroca

Llois

Mosca

2015

Journal of Nuclear Materials

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“…Theoretically, ThC is metallic and structurally stable in the ground state [15]. The formation energy of carbon vacancies in ThC 0.75 and ThC 0.5 has shown that ThC can easily create carbon vacancies [16,17]. The relative stabilities of the fan-type and linear structures of gas-phase ThC n (n = 1-7) clusters were also investigated with DFT calculations by Yang et al [18].…”

Section: Introductionmentioning

confidence: 99%

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide

Wei,

Zhu,

et al. 2023

Materials

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Thorium monocarbide (ThC) is interesting as an alternative fertile material to be used in nuclear breeder systems and thorium molten salt reactors because of its high thermal conductivity, good irradiation performance, and wide homogeneous composition range. Here, the influence of carbon vacancy site and concentration on lattice distortions in non-stoichiometric ThC1−x (x = 0, 0.03125, 0.0625, 0.125, 0.1875, 0.25, or 0.3125) is systematically investigated using first-principle calculations by the projector augmented wave (PAW) method. The energy, mechanical parameters, and thermodynamic properties of the ThC1-x system are calculated. The results show that vacancy disordering has little influence on the total energy of the system at a constant carbon vacancy concentration using the random substitution method. As the concentration of carbon vacancies increases, significant lattice distortion occurs, leading to poor structural stability in ThC1−x systems. The changes in lattice constant and volume indicate that ThC0.75 and ThC0.96875 represent the boundaries between two-phase and single-phase regions, which is consistent with our experiments. Furthermore, the structural phase of ThC1−x (x = 0.25–0.3125) transforms from a cubic to a tetragonal structure due to its ‘over-deficient’ composition. In addition, the elastic moduli, Poisson’s ratio, Zener anisotropic factor, and Debye temperature of ThC1-x approximately exhibit a linear downward trend as x increases. The thermal expansion coefficient of ThC1−x (x = 0–0.3125) exhibits an obvious ‘size effect’ and follows the same trend at high temperatures, except for x = 0.03125. Heat capacity and Helmholtz free energy were also calculated using the Debye model; the results showed the C vacancy defect has the greatest influence on non-stoichiometric ThC1−x. Our results can serve as a theoretical basis for studying the radiation damage behavior of ThC and other thorium-based nuclear fuels in reactors.

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First-principles study of point defects in thorium carbide

Cited by 18 publications

References 22 publications

Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

Diffusion in thorium carbide: A first-principles study

First-Principle Studies on Local Lattice Distortions and Thermodynamic Properties in Non-Stoichiometric Thorium Monocarbide

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