Abstract
Thorium carbide and nitride are potential candidates for their use as fuel materials in fast breeder reactors. Therefore, knowledge of their thermo-physical properties at high temperatures is necessary. In this paper, we present results of the first-principle calculations of properties such as specific heat, volume and bulk modulus at high temperatures. The all-electron FPLAPW method has been used with LDA, GGA, LDA+U and GGA+U exchange–correlation potentials for performing these calculations. It has been found that GGA gives the most accurate ground state properties such as lattice constant, bulk modulus and pressure derivative of the bulk modulus. Therefore, first principles results obtained from GGA calculations have been combined with quasi-harmonic approximations to calculate the thermo-physical properties. Calculated thermo-physical properties are in reasonably good agreement with published experimental results.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
H. Kleykamp, Thorium carbides, in Gmelin Handbook of Inorganic and Organometallic Chemistry, vol. C3, Eighth edn. (Thorium Supplement, Springer, Berlin, 1987)
R. Benz, A. Naoumidis, Thorium compounds with nitrogen, in Gmelin Handbook of Inorganic Chemistry, vol. C6, Eighth edn. (Thorium Supplement, Springer, Berlin, 1992)
P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnika, J. Luitz. WIEN 2k-Userguide: An Augmented Plane Wave Plus Local Orbital Program for Calculating Crystal Properties (University of Technology, Vienna, Austria, 2014). Available from http://www.wien2k.at/reguser/textbooks/usersguide.pdf/
J.P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992)
J.P. Perdew, S. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)
F.A. Wedgwood, Actinide chalcogenides and pnictides. III. Optical-phonon frequency determination in UX and ThX compounds by neutron scattering. J. Phys. C: Solid State Phys. 7, 3203 (1974)
L. Gerward, J.S. Olsen, U. Benedict, J.P. Itié, J.C. Spirlet, The crystal structure and the equation of state of thorium nitride for pressures up to 47 GPa. J. Appl. Cryst. 18, 339 (1985)
J.B. Wachtman Jr., W.E. Tefft, D.G. Lam Jr., C.S. Apstein, Exponential temperature dependence of young’s modulus for several oxides. Phys. Rev. 122, 1754 (1961)
J. Danan, Chaleur specifique de 2 a 300 K du monocarbure de thorium (French), specific heat of thorium monocarbide from 2 to 300 K (English translation). J. Nucl. Mater. 57, 280 (1975)
G.V. Samsonov, I.M. Vanitskii, Handbook of Refractory Compounds (Plenum publishing corporation, New York, 1982)
The SGTE Pure Substance and Solution Database, GTT-Data Services (1996), (http://gtt.mch.rwth-aachen.de/gtt-web/data/sgte-databases)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2019 Springer Nature Singapore Pte Ltd.
About this paper
Cite this paper
Mishra, V., Chaturvedi, S. (2019). Thermo-physical Properties of ThC and ThN from First Principles. In: Nayak, A., Sehgal, B. (eds) Thorium—Energy for the Future. Springer, Singapore. https://doi.org/10.1007/978-981-13-2658-5_21
Download citation
DOI: https://doi.org/10.1007/978-981-13-2658-5_21
Published:
Publisher Name: Springer, Singapore
Print ISBN: 978-981-13-2657-8
Online ISBN: 978-981-13-2658-5
eBook Packages: EnergyEnergy (R0)