Ab-initio molecular dynamics study of lanthanides in liquid sodium

Li, Xiang; Samin, Adib; Zhang, Jinsuo; Unal, C.; Mariani, R. D.

doi:10.1016/j.jnucmat.2016.11.028

Title: Ab-initio molecular dynamics study of lanthanides in liquid sodium

Full Record
Other Related Research

Authors:: Li, Xiang; Samin, Adib; Zhang, Jinsuo; Unal, C.; Mariani, R. D.

Publication Date:: Wed Feb 01 00:00:00 EST 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1396710

Grant/Contract Number:: 14-6482

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Name: Journal of Nuclear Materials Journal Volume: 484 Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Li, Xiang, Samin, Adib, Zhang, Jinsuo, Unal, C., and Mariani, R. D. Ab-initio molecular dynamics study of lanthanides in liquid sodium.  Netherlands: N. p., 2017. 
Web.  doi:10.1016/j.jnucmat.2016.11.028.

Copy to clipboard


                    Li, Xiang, Samin, Adib, Zhang, Jinsuo, Unal, C., & Mariani, R. D. Ab-initio molecular dynamics study of lanthanides in liquid sodium.  Netherlands.  https://doi.org/10.1016/j.jnucmat.2016.11.028

Copy to clipboard


                    Li, Xiang, Samin, Adib, Zhang, Jinsuo, Unal, C., and Mariani, R. D. Wed .  
"Ab-initio molecular dynamics study of lanthanides in liquid sodium".  Netherlands.  https://doi.org/10.1016/j.jnucmat.2016.11.028.

Copy to clipboard


                    
@article{osti_1396710,

  title        = {Ab-initio molecular dynamics study of lanthanides in liquid sodium},

  author       = {Li, Xiang and Samin, Adib and Zhang, Jinsuo and Unal, C. and Mariani, R. D.},

  abstractNote = {},

  doi          = {10.1016/j.jnucmat.2016.11.028},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 484,

  place        = {Netherlands},

  year         = {Wed Feb 01 00:00:00 EST 2017},

  month        = {Wed Feb 01 00:00:00 EST 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1016/j.jnucmat.2016.11.028

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Ab initio molecular dynamics study of liquid sodium and cesium up to critical point

Journal Article Yuryev, Anatoly A. ; Ural Federal University, Vira st. 19, 620002, Yekaterinburg ; Gelchinski, Boris R. - AIP Conference Proceedings

Ab initio modeling of liquid metals Na and K is carried out using the program SIESTA. We have determined the parameters of the model (the optimal step, the number of particles, the initial state etc) and calculated a wide range of properties: the total energy, pair correlation function, coefficient of self-diffusion, heat capacity, statistics of Voronoi polyhedra, the density of electronic states up to the critical temperature.
https://doi.org/10.1063/1.4928263
Ab initio molecular dynamics study of the properties of cerium in liquid sodium at 1000 K temperature

Journal Article Samin, Adib ; Li, Xiang ; Zhang, Jinsuo ; ... - Journal of Applied Physics

For liquid-sodium-cooled fast nuclear reactor systems, it is crucial to understand the behavior of lanthanides and other potential fission products in liquid sodium or other liquid metal solutions such as liquid cesium-sodium. In this study, we focus on lanthanide behavior in liquid sodium. Using ab initio molecular dynamics, we found that the solubility of cerium in liquid sodium at 1000 K was less than 0.78 at. %, and the diffusion coefficient of cerium in liquid sodium was calculated to be 5.57 × 10{sup −9} m{sup 2}/s. Furthermore, it was found that cerium in small amounts may significantly alter the heat capacity of themore »« less
https://doi.org/10.1063/1.4937910
Interplay of physically different properties leading to challenges in separating lanthanide cations – an ab initio molecular dynamics and experimental study

Journal Article Leung, Kevin ; Ilgen, Anastasia G. ; Criscenti, Louise J. - Physical Chemistry Chemical Physics. PCCP

Lanthanide elements have well-documented similarities in their chemical behavior, which make the valuable trivalent lanthanide cations (Ln³⁺) particularly difficult to separate from each other in water. Here, we apply ab initio molecular dynamics simulations to compare the free energies (ΔG_ads) associated with the adsorption of lanthanide cations to silica surfaces at a pH condition where SiO^– groups are present. The predicted ΔG_ads for lutetium (Lu³⁺) and europium (Eu³⁺) are similar within statistical uncertainties; this is in qualitative agreement with our batch adsorption measurements on silica. This finding is remarkable because the two cations exhibit hydration free energies (ΔG_hyd) that differmore »« less
https://doi.org/10.1039/d1cp00031d

Full Text Available
Investigation of γ - ( U , Z r ) structural properties and its interfacial properties with liquid sodium using ab initio molecular dynamics

Journal Article Aly, Ahmed ; Beeler, Benjamin ; Avramova, Maria - Journal of Nuclear Materials

In this study, the elastic properties, structural parameters, sound velocity, and Debye temperature of γ–(U,Zr) were computed using ab initio molecular dynamics (AIMD) at temperatures between 1000 K and 1400 K and for Zr content between 0 at. % and 100 at. %. UZr is used as a metallic fuel for Sodium Fast Reactors (SFRs). The study of the mechanical and thermal behavior of these alloys leads to a better data-informed fuel design. The bulk modulus, shear modulus, Young's modulus, and Poisson's ratio were calculated from the elastic constants and their dependence on Zr content and temperature was investigated, comparingmore »« less
https://doi.org/10.1016/j.jnucmat.2022.153835

Full Text Available
Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

Journal Article Jakse, N. ; Pasturel, A. - Journal of Chemical Physics

In the present work, the structural and dynamic properties of liquid and undercooled boron are investigated by means of ab initio molecular dynamics simulation. Our results show that both liquid and undercooled states present a well pronounced short-range order (SRO) mainly due to the formation of inverted umbrella structural units. Moreover, we observe the development of a medium-range order (MRO) in the undercooling regime related to the increase of inverted umbrella structural units and of their interconnection as the temperature decreases. We also evidence that this MRO leads to a partial crystallization in the β-rhombohedral crystal below T = 1900more »« less
https://doi.org/10.1063/1.4903452

Similar Records