Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

Liu, Jinming; Guan, Pin-Wen; Marker, Cassie N.; Smith, Nathan D.; Orabona, Nicole; Shang, Shun-Li; Kim, Hojong; Liu, Zi-Kui

doi:10.1016/j.jallcom.2018.08.324

Title: Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

Journal Article · Sat Sep 01 00:00:00 EDT 2018 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2018.08.324· OSTI ID:1543550

Liu, Jinming ^[1];

^[2];

^[2]; Smith, Nathan D. ^[2]; Orabona, Nicole ^[2];

^[2];

^[2]; Liu, Zi-Kui ^[2]

Pennsylvania State University, University Park, PA (United States); Jiangxi University of Science and Technology, Ganzhou (China)
Pennsylvania State University, University Park, PA (United States)

The thermodynamic properties and phase stability of the Ba-Bi system are investigated computationally and experimentally in the present work. The enthalpies of formation and the finite temperature thermodynamic properties of seven compounds are predicted by first-principles calculations based on density functional theory (DFT), indicating five compounds (BaBi₃, Ba₁₁Bi₁₀, Ba₄Bi₃, Ba₅Bi₃, and Ba₂Bi) to be stable. Phase relations at 773 K and 858 K with composition x_Ba = 0.90 are established by isothermal annealing and powder X-ray diffraction (XRD) to clarify the previously observed phase transition at 796 K. The extremely low chemical activity of Ba in liquid for a wide range of temperatures and compositions indicates very strong short-range ordering in the liquid phase which is modeled in the present work by introducing the Ba₄Bi₃ and BaBi₃ associates in the liquid phase. Both thermodynamic and phase equilibrium data are then used to evaluate the model parameters in Gibbs energy functions of the five stable compounds and three solution phases of liquid, bcc, and rhombohedral phases by the CALPHAD (CALculation of PHAse Diagram) technique. Here the present work shows that the Ba-Bi system consists of three eutectic reactions, two peritectic reactions, one peritectoid reaction, and two congruent reactions, as well as that the concentrations of associates are very high in the liquid phase with very low concentration of atomic Ba, which provides the fundamental understanding as to why Bi can be used to remove Ba ions from molten salt solutions.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE Office of Nuclear Energy (NE), Nuclear Energy University Program (NEUP); China Scholarship Council; Science and Technology Project of Jiangxi Province; National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; NE0000113; NE0008425; 201603000002; 20141BBE50006; GJJ160606; NRT-1449785; IIP-1; ACI-1053575034965; IIP-1034965

OSTI ID:: 1543550

Alternate ID(s):: OSTI ID: 1636600

Journal Information:: Journal of Alloys and Compounds, Vol. 771, Issue C; ISSN 0925-8388

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 4 works

Citation information provided by
Web of Science

References (29)

Spent Nuclear Fuel Bruno, J.; Ewing, R. C. Elements, Vol. 2, Issue 6 https://doi.org/10.2113/gselements.2.6.343	journal	December 2006
Electrochemical Separation of Barium into Liquid Bismuth by Controlling Deposition Potentials Kim, Hojong; Smith, Nathan; Kumar, Kuldeep Electrochimica Acta, Vol. 220 https://doi.org/10.1016/j.electacta.2016.10.083	journal	December 2016
On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system Liu, Xuan L.; VanLeeuwen, Brian K.; Shang, Shun-Li Computational Materials Science, Vol. 98 https://doi.org/10.1016/j.commatsci.2014.10.056	journal	February 2015
Zur Kenntnis der Erdalkaliantimonide und -wismutide Sr₂Bi, Ba₂Sb, Sr₅Bi₃, Ba₅Sb₃ und Ba₅Bi₃ / On the Earth-Alkali-Antimonides and Bismutides Sr₂Bi, Ba₂Sb, Sr₅Bi₃, Ba₅Sb₃ and Ba₅Bi₃ Eisenmann, Brigitte; Deller, Klaus Zeitschrift für Naturforschung B, Vol. 30, Issue 1-2 https://doi.org/10.1515/znb-1975-1-218	journal	February 1975
The Thermo-Calc databank system Sundman, Bo; Jansson, Bo; Andersson, Jan-Olof Calphad, Vol. 9, Issue 2 https://doi.org/10.1016/0364-5916(85)90021-5	journal	April 1985
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al Shang, Shun-Li; Wang, Yi; Kim, DongEung Computational Materials Science, Vol. 47, Issue 4 https://doi.org/10.1016/j.commatsci.2009.12.006	journal	February 2010
Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system Guan, Pin-Wen; Shang, Shun-Li; Lindwall, Greta Calphad, Vol. 59 https://doi.org/10.1016/j.calphad.2017.10.006	journal	December 2017
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
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
First-Principles Calculations and CALPHAD Modeling of Thermodynamics Liu, Zi-Kui Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 5 https://doi.org/10.1007/s11669-009-9570-6	journal	September 2009
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
Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials Guan, Pin-Wen; Shang, Shun-Li; Lindwall, Greta Solar Energy, Vol. 155 https://doi.org/10.1016/j.solener.2017.07.017	journal	October 2017
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
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Intermetallische Verbindungen der höheren Erdalkalimetalle mit Antimon und Wismut Brauer, G.; Müller, Otto Angewandte Chemie, Vol. 73, Issue 5 https://doi.org/10.1002/ange.19610730505	journal	March 1961
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Calculated thermal properties of metals Moruzzi, V. L.; Janak, J. F.; Schwarz, K. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.790	journal	January 1988
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
SGTE data for pure elements Dinsdale, A. T. Calphad, Vol. 15, Issue 4 https://doi.org/10.1016/0364-5916(91)90030-N	journal	October 1991
Lattice parameter of a high purity barium wire extruded in ultrahigh vacuum Evers, Jürgen; Oehlinger, Gilbert; Sendlinger, Bernd Journal of Alloys and Compounds, Vol. 182, Issue 1 https://doi.org/10.1016/0925-8388(92)90586-X	journal	April 1992
Thermodynamic Properties of the Intermetallic Systems Lithium-Antimony and Lithium-Bismuth Weppner, W. Journal of The Electrochemical Society, Vol. 125, Issue 1 https://doi.org/10.1149/1.2131401	journal	January 1978
Synthesis and Crystal Structure of M11X10 Compounds, M=Sr, Ba and X=Bi, Sb. Electronic Requirements and Chemical Bonding Derrien, Gaëlle; Tillard-Charbonnel, Monique; Manteghetti, Alain Journal of Solid State Chemistry, Vol. 164, Issue 1 https://doi.org/10.1006/jssc.2001.9470	journal	February 2002
Thermodynamic properties of Barium-Bismuth alloys determined by emf measurements Lichtenstein, Timothy; Smith, Nathan D.; Gesualdi, Jarrod Electrochimica Acta, Vol. 228 https://doi.org/10.1016/j.electacta.2016.12.141	journal	February 2017
Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations Wang, Y.; Liu, Z. -K.; Chen, L. -Q. Acta Materialia, Vol. 52, Issue 9 https://doi.org/10.1016/j.actamat.2004.02.014	journal	May 2004
Algebraic Representation of Thermodynamic Properties and the Classification of Solutions Redlich, Otto; Kister, A. T. Industrial & Engineering Chemistry, Vol. 40, Issue 2 https://doi.org/10.1021/ie50458a036	journal	February 1948
The crystal structure of Ba₂Bi Martinez-Ripoll, M.; Haase, A.; Brauer, G. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 8 https://doi.org/10.1107/S0567740874006261	journal	August 1974
The Precision Determination of Lattice Constants by the Powder and Rotating Crystal Methods and Applications Straumanis, M. E. Journal of Applied Physics, Vol. 20, Issue 8 https://doi.org/10.1063/1.1698520	journal	August 1949
Valence Compounds versus Metals. Synthesis, Characterization, and Electronic Structures of Cubic Ae ₄ Pn ₃ Phases in the Systems Ae = Ca, Sr, Ba, Eu; Pn = As, Sb, Bi Li, Bin; Mudring, Anja-Verena; Corbett, John D. Inorganic Chemistry, Vol. 42, Issue 21 https://doi.org/10.1021/ic0301472	journal	October 2003

Similar Records

Thermodynamic properties of the Nd-Bi system via emf measurements, $\mathrm{DFT}$ calculations, machine learning, and $\mathrm{CALPHAD}$ modeling

Journal Article · Sat Oct 30 00:00:00 EDT 2021 · Acta Materialia · OSTI ID:1543550

Im, Sanghyeok; Shang, Shun-Li; Smith, Nathan D.; +6 more

Thermodynamic properties of Gd-Bi alloys determined by emf measurements in LiCl-KCl-GdCl₃ electrolyte

Journal Article · Sun Jul 18 00:00:00 EDT 2021 · Journal of Alloys and Compounds · OSTI ID:1543550

Baldivieso, Stephanie Castro; Smith, Nathan D.; Im, Sanghyeok; +1 more

Fundamental Electrochemical Properties of Liquid Metals in LiCl-KCl for Separation of Alkali/Alkaline-Earths (Cs, Sr, and Ba)

Technical Report · Fri Dec 21 00:00:00 EST 2018 · OSTI ID:1543550

Kim, Hojong; Phongikaroon, Supathorn; Willit, James L.

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
electrochemistry
Ba-Bi system
CALPHAD
first-principles
thermodynamics
x-ray diffraction

Title: Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

Citation Formats

References (29)

Similar Records

Related Subjects