Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Chen, Mohan; Abrams, T.; Jaworski, M. A.; Carter, Emily A.

doi:10.1088/0029-5515/56/1/016020

Title: Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

Journal Article · Thu Dec 17 00:00:00 EST 2015 · Nuclear Fusion

DOI:https://doi.org/10.1088/0029-5515/56/1/016020· OSTI ID:1390518

Chen, Mohan ^[1]; Abrams, T. ^[2]; Jaworski, M. A. ^[2]; Carter, Emily A. ^[3]

Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering
Princeton Plasma Physics Lab. (PPPL), Princeton, NJ (United States)
Princeton Univ., NJ (United States). Dept. of Mechanical and Aerospace Engineering, Andlinger Center for Energy and the Environment, Program in Applied and Computational Mathematics

Because of lithium's possible use as a first wall material in a fusion reactor, a fundamental understanding of the interactions between liquid lithium (Li) and deuterium (D) is important. Here, we predict structural and dynamical properties of liquid Li samples with high concentrations of D, as derived from first-principles molecular dynamics simulations. Liquid Li samples with four concentrations of inserted D atoms (LiD$$_{\beta}$$ , $$\beta =0.25$$ , 0.50, 0.75, and 1.00) are studied at temperatures ranging from 470 to 1143 K. Densities, diffusivities, pair distribution functions, bond angle distribution functions, geometries, and charge transfer between Li and D atoms are calculated and analyzed. The analysis suggests liquid–solid phase transitions can occur at some concentrations and temperatures, forming rock-salt LiD within liquid Li. Finally, we observed the formation of some D₂ molecules at high D concentrations.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0008598

OSTI ID:: 1390518

Alternate ID(s):: OSTI ID: 1238943

Journal Information:: Nuclear Fusion, Vol. 56, Issue 1; ISSN 0029-5515

Publisher:: IOP ScienceCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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References (49)

Divertor tungsten tile melting and its effect on core plasma performance Lipschultz, B.; Coenen, J. W.; Barnard, H. S. Nuclear Fusion, Vol. 52, Issue 12 https://doi.org/10.1088/0029-5515/52/12/123002	journal	October 2012
Liquid metals as alternative solution for the power exhaust of future fusion devices: status and perspective Coenen, J. W.; De Temmerman, G.; Federici, G. Physica Scripta, Vol. T159 https://doi.org/10.1088/0031-8949/2014/T159/014037	journal	April 2014
On the exploration of innovative concepts for fusion chamber technology Abdou, M. A.; Team, The APEX; Ying, A. Fusion Engineering and Design, Vol. 54, Issue 2 https://doi.org/10.1016/S0920-3796(00)00433-6	journal	February 2001
Liquid lithium divertor characteristics and plasma–material interactions in NSTX high-performance plasmas Jaworski, M. A.; Abrams, T.; Allain, J. P. Nuclear Fusion, Vol. 53, Issue 8 https://doi.org/10.1088/0029-5515/53/8/083032	journal	July 2013
Modelling of lithium erosion and transport in FTU lithium experiments Ding, R.; Maddaluno, G.; Apicella, M. L. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.146	journal	July 2013
Collisional and thermal effects on liquid lithium sputtering Allain, J. P.; Coventry, M. D.; Ruzic, D. N. Physical Review B, Vol. 76, Issue 20 https://doi.org/10.1103/PhysRevB.76.205434	journal	November 2007
Interactions between liquid-wall vapor and edge plasmas Rognlien, T. D.; Rensink, M. E. Journal of Nuclear Materials, Vol. 290-293 https://doi.org/10.1016/S0022-3115(00)00575-4	journal	March 2001
Modeling the reduction of gross lithium erosion observed under high-flux deuterium bombardment Abrams, T.; Jaworski, M. A.; Kaita, R. Journal of Nuclear Materials, Vol. 463 https://doi.org/10.1016/j.jnucmat.2014.11.056	journal	August 2015
Deuterium retention in liquid lithium Baldwin, M. J.; Doerner, R. P.; Luckhardt, S. C. Nuclear Fusion, Vol. 42, Issue 11 https://doi.org/10.1088/0029-5515/42/11/305	journal	October 2002
Deuterium trapping in liquid lithium irradiated by deuterium plasma Pisarev, A.; Moshkunov, K.; Vizgalov, I. Journal of Nuclear Materials, Vol. 438 https://doi.org/10.1016/j.jnucmat.2013.01.236	journal	July 2013
Transport of tritium in liquid lithium Moriyama, H. Journal of Nuclear Materials, Vol. 191-194 https://doi.org/10.1016/0022-3115(92)90751-6	journal	September 1992
Hydrogen diffusion in liquid lithium from 500°C to 650°C Fukada, S.; Kinoshita, M.; Kuroki, K. Journal of Nuclear Materials, Vol. 346, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2005.06.021	journal	November 2005
The melting point of lithium: an orbital-free first-principles molecular dynamics study Chen, Mohan; Hung, Linda; Huang, Chen Molecular Physics, Vol. 111, Issue 22-23 https://doi.org/10.1080/00268976.2013.828379	journal	December 2013
A Comparison of the Predictive Capabilities of the Embedded-Atom Method and Modified Embedded-Atom Method Potentials for Lithium Vella, Joseph R.; Stillinger, Frank H.; Panagiotopoulos, Athanassios Z. The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp5077752	journal	September 2014
Liquid li structure and dynamics: A comparison between OFDFT and second nearest-neighbor embedded-atom method Chen, Mohan; Vella, Joseph R.; Panagiotopoulos, Athanassios Z. AIChE Journal, Vol. 61, Issue 9 https://doi.org/10.1002/aic.14795	journal	April 2015
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials Xia, Junchao; Carter, Emily A. Physical Review B, Vol. 86, Issue 23 https://doi.org/10.1103/PhysRevB.86.235109	journal	December 2012
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Systems of Lithium Hydride with Alkaline Earth and Rare Earth Hydrides Messer, Charles E.; Levy, Ira S. Inorganic Chemistry, Vol. 4, Issue 4 https://doi.org/10.1021/ic50026a022	journal	April 1965
Recombination of deuterium atoms on the surface of molten Li–LiD Baldwin, M. J.; Doerner, R. P.; Causey, R. Journal of Nuclear Materials, Vol. 306, Issue 1 https://doi.org/10.1016/S0022-3115(02)01232-1	journal	November 2002
Hydrogen in liquid alkali metals Hubberstey, Peter; Adams, Paul F.; Pulham, Richard J. Journal of the Less Common Metals, Vol. 49 https://doi.org/10.1016/0022-5088(76)90039-4	journal	September 1976
Depression of the freezing point of lithium by deuterium, and the solubility of deuterium in liquid lithium: A comparison with hydrogen Adams, Paul F.; Hubberstey, Peter; Pulham, Richard J. Journal of the Less Common Metals, Vol. 46, Issue 2 https://doi.org/10.1016/0022-5088(76)90216-2	journal	May 1976
Solubility of lithium deuteride in liquid lithium Veleckis, E.; Yonco, R. M.; Maroni, V. A. Journal of the Less Common Metals, Vol. 55, Issue 1 https://doi.org/10.1016/0022-5088(77)90263-6	journal	September 1977
Thermodynamics of the lithium-lithium deuteride system Veleckis, Ewald The Journal of Physical Chemistry, Vol. 81, Issue 6 https://doi.org/10.1021/j100521a007	journal	March 1977
Decomposition pressures in the (α + β) fields of the Li-LiH, Li-LiD, and Li-LiT systems Veleckis, Ewald Journal of Nuclear Materials, Vol. 79, Issue 1 https://doi.org/10.1016/0022-3115(79)90430-6	journal	January 1979
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
High-pressure behaviour of GeO ₂ : a simulation study Marrocchelli, Dario; Salanne, Mathieu; Madden, Paul A. Journal of Physics: Condensed Matter, Vol. 22, Issue 15 https://doi.org/10.1088/0953-8984/22/15/152102	journal	March 2010
Inherent structure theory of local order in liquid and amorphous alloys. I. The nearly-free-electron case Hafner, J. Journal of Physics F: Metal Physics, Vol. 18, Issue 2 https://doi.org/10.1088/0305-4608/18/2/002	journal	February 1988
First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting Hernández, E. R.; Rodriguez-Prieto, A.; Bergara, A. Physical Review Letters, Vol. 104, Issue 18 https://doi.org/10.1103/PhysRevLett.104.185701	journal	May 2010
Equation of state of $^{7} LiH$ and $^{7} LiD$ from x-ray diffraction to 94 GPa Loubeyre, P.; Le Toullec, R.; Hanfland, M. Physical Review B, Vol. 57, Issue 17 https://doi.org/10.1103/PhysRevB.57.10403	journal	May 1998
Experimental investigation of the density and surface tension of molten lithium at temperatures up to 1300 K Yakimovich, K. A.; Mozgovoi, A. G. High Temperature, Vol. 38, Issue 4 https://doi.org/10.1007/BF02755816	journal	July 2000
Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal-non-metal transition Kresse, G. Journal of Non-Crystalline Solids, Vol. 205-207 https://doi.org/10.1016/S0022-3093(96)00314-6	journal	October 1996
Melting temperature, adiabats, and Grüneisen parameter of lithium, sodium and potassium versus pressure Boehler, R. Physical Review B, Vol. 27, Issue 11 https://doi.org/10.1103/PhysRevB.27.6754	journal	June 1983
Experimental equations of state for cesium and lithium metals to 20 kbar and the high-pressure behavior of the alkali metals Anderson, M. S.; Swenson, C. A. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.668	journal	January 1985
Temperature and pressure dependence of the single-crystal elastic constants of ${}^{6}{Li}$ and natural lithium Felice, R. A.; Trivisonno, J.; Schuele, D. E. Physical Review B, Vol. 16, Issue 12 https://doi.org/10.1103/PhysRevB.16.5173	journal	December 1977
Self-diffusion in liquid lithium from coherent quasielastic neutron scattering Blagoveshchenskii, N. M.; Novikov, A. G.; Savostin, V. V. Physica B: Condensed Matter, Vol. 407, Issue 23 https://doi.org/10.1016/j.physb.2012.07.027	journal	December 2012
Calculation of properties of crystalline lithium hydride using correlated wave function theory Nolan, S. J.; Gillan, M. J.; Alfè, D. Physical Review B, Vol. 80, Issue 16 https://doi.org/10.1103/PhysRevB.80.165109	journal	October 2009
Melting of Lithium Hydride under Pressure Ogitsu, Tadashi; Schwegler, Eric; Gygi, François Physical Review Letters, Vol. 91, Issue 17 https://doi.org/10.1103/PhysRevLett.91.175502	journal	October 2003

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Title: Rock-salt structure lithium deuteride formation in liquid lithium with high-concentrations of deuterium: a first-principles molecular dynamics study

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