journal article·2022-12Open access

Fundamental Issues Identified for Thermodynamic Description of Molten Salt Systems

Wei Xiong, Liangyan Hao

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Molten salt chemistry and electrochemical processes · Metallurgical Processes and Thermodynamics · Crystallization and Solubility Studies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (37)

Show source-provided references
1. P.J. Spencer, A Brief History of CALPHAD, CALPHAD Comput. Coupling Phase Diagr. Thermochem., 2008, 32, p 1–8. https://doi.org/10.1016/j.calphad.2007.10.00110.1016/j.calphad.2007.10.001 ↗
2. L. Kaufman, Computational Materials Design, J. Phase Equilib. Diffus., 2009, 30, p 418–428. https://doi.org/10.1007/s11669-009-9563-510.1007/s11669-009-9563-5 ↗
3. L. Kaufman, and J. Ågren, CALPHAD, First and Second Generation – Birth of the Materials Genome, Scr. Mater., 2014, 70, p 3–6. https://doi.org/10.1016/j.scriptamat.2012.12.00310.1016/j.scriptamat.2012.12.003 ↗
4. W. Xiong, and G.B. Olson, Cybermaterials: Materials by Design and Accelerated Insertion of Materials, Npj Nat. Comput. Mater., 2016, 2, p 15009. https://doi.org/10.1038/npjcompumats.2015.910.1038/npjcompumats.2015.9 ↗
5. A.T. Dinsdale, SGTE Data for Pure Elements, Calphad Comput. Coupling Phase Diagr. Thermochem., 1991, 15, p 317–425.10.1016/0364-5916(91)90030-N ↗
6. Steel and Fe-Alloys Databases, (n.d.). https://thermocalc.com/products/databases/steel-and-fe-alloys/.
7. PanIron database, (n.d.). https://computherm.com/paniron.
8. FactSage databases, (n.d.). https://www.crct.polymtl.ca/fact/documentation/FSData.htm#FACT53.
9. B. Bocklund, R. Otis, A. Egorov, A. Obaied, I. Roslyakova, and Z.-K. Liu, ESPEI for Efficient Thermodynamic Database Development, Modification, and Uncertainty Quantification: Application to Cu–Mg, MRS Commun., 2019, 9, p 618–627. https://doi.org/10.1557/mrc.2019.5910.1557/mrc.2019.59 ↗
10. SSUB database, (n.d.). https://www.sgte.net/en/neu.
11. HSC Thermochemical Database, (n.d.). https://www.mogroup.com/portfolio/hsc-chemistry/thermochemical-database.
12. MALT for Windows, Materials-oriented little thermodynamic database for PC, (n.d.). https://www.kagaku.com/malt/product.html.
13. M.W. Chase, Chlorine, in: NIST-JANAF Thermochem, ed. by M.W. Chase. Tables, 4th ed. (American Chemical Society and American Institute of Physics, 1998) pp. 737–957. https://doi.org/10.18434/T42S31.10.18434/T42S31 ↗
14. I. Barin, Thermochemical Data of Pure Substances, (Wiley, 1995) https://doi.org/10.1002/9783527619825.10.1002/9783527619825 ↗
15. J.C. Southard, and R.A. Nelson, Low Temperature Specific Heats. IV. The Heat Capacities of Potassium Chloride, Potassium Nitrate and Sodium Nitrate1, J. Am. Chem. Soc., 1933, 55, p 4865–4869. https://doi.org/10.1021/ja01339a02210.1021/ja01339a022 ↗
16. W.H. Keesom, and C.W. Clark, The heat capacity of potassium chrloride from 2.3 to 17 °K, Physica, 1935, 2, p 698–706. https://doi.org/10.1016/S0031-8914(35)90145-810.1016/S0031-8914(35)90145-8 ↗
17. P.H. Keesom, and N. Pearlman, The Heat Capacity of KCl below 4 °K, Phys. Rev., 1953, 91, p 1354–1355. https://doi.org/10.1103/PhysRev.91.135410.1103/PhysRev.91.1354 ↗
18. F.J. Webb, J. Wilks, and F.E. Simon, The Measurement of Lattice Specific Heats at Low Temperatures Using a Heat Switch, Proc. R. Soc. London. Ser. A. Math. Phys. Sci., 1955, 230, p 549–559. https://doi.org/10.1098/rspa.1955.015010.1098/rspa.1955.0150 ↗
19. W.T. Berg, J.A. Morrison, and E.W.R. Steacie, The Thermal Properties of Alkali Halide Crystals. I. The Heat Capacity of Potassium Chloride, Potassium Bromide, Potassium Iodide and Sodium Iodide Between 2.8 and 270°K, Proc. R. Soc. Lond. Ser. A Math. Phys. Sci., 1957, 242, p 467–477. https://doi.org/10.1098/rspa.1957.018910.1098/rspa.1957.0189 ↗
20. J.A. Sommers, and E.F. Westrum, Thermodynamics of the Lanthanide Halides I. Heat Capacities and Schottky Anomalies of LaCl3, PrCl3, and NdCl3 from 5 to 350 K, J. Chem. Thermodyn., 1976, 8, p 1115–1136. https://doi.org/10.1016/0021-9614(76)90119-110.1016/0021-9614(76)90119-1 ↗
21. G. Reuter, and H.-J. Seifert, The Heat Capacities of Ternary Lanthanum Chlorides An LaCl3+n from 200 to 770 K and the ΔCp Values for their Formation from nACl + LaCl3, Thermochim. Acta., 1994, 237, p 219–228. https://doi.org/10.1016/0040-6031(94)80178-910.1016/0040-6031(94)80178-9 ↗
22. M. Gaune-Escard, A. Bogacz, L. Rycerz, and W. Szczepaniak, Heat Capacity of LaCl3, CeCl3, PrCl3, NdCl3, GdCl3, DyCl3, J. Alloys Compd., 1996, 235, p 176–181. https://doi.org/10.1016/0925-8388(95)02071-310.1016/0925-8388(95)02071-3 ↗
23. A.S. Dworkin, and M.A. Bredig, The Heats of Fusion and Transition of Alkaline Earth and Rare Earth Metal Halides, J. Phys. Chem., 1963, 67, p 697–698. https://doi.org/10.1021/j100797a03810.1021/j100797a038 ↗
24. M. Geetha, A.K. Singh, R. Asokamani, and A.K. Gogia, Ti Based Biomaterials, the Ultimate Choice for Orthopaedic Implants – A Review, Prog. Mater. Sci., 2009, 54, p 397–425. https://doi.org/10.1016/j.pmatsci.2008.06.00410.1016/j.pmatsci.2008.06.004 ↗
25. D.A. Shirley, The Heat Capacity of Lithium Chloride from 15 to 325 Degrees Kelvin1a, J. Am. Chem. Soc., 1960, 82, p 3841–3843. https://doi.org/10.1021/ja01500a01310.1021/ja01500a013 ↗
26. T.H.K. Barron, A.J. Leadbetter, J.A. Morrison, and W.G. Schneider, The Thermal Properties of Alkali Halide Crystals IV. Analysis of Thermal Expansion Measurements, Proc. R. Soc. Lond. Ser. A Math. Phys. Sci., 1964, 279, p 62–81. https://doi.org/10.1098/rspa.1964.009010.1098/rspa.1964.0090 ↗
27. M. Palumbo, B. Burton, A. Costa e Silva, B. Fultz, B. Grabowski, G. Grimvall, B. Hallstedt, O. Hellman, B. Lindahl, A. Schneider, P.E.A. Turchi, and W. Xiong, Thermodynamic Modelling of Crystalline Unary Phases, Phys. Status Solidi., 2014, 251, p 14–32. https://doi.org/10.1002/pssb.20135013310.1002/pssb.201350133 ↗
28. W. Xiong, and G.B. Olson, Integrated Computational Materials Design for High-Performance Alloys, MRS Bull., 2015, 40, p 1035–1043. https://doi.org/10.1557/mrs.2015.27310.1557/mrs.2015.273 ↗
29. W.T. Thompson, and S.N. Flengas, Drop Calorimetric Measurements on Some Chlorides, Sulfides, and Binary Melts, Can. J. Chem., 1971, 49, p 1550–1563. https://doi.org/10.1139/v71-25210.1139/v71-252 ↗
30. T.B. Douglas, and A.W. Harman, Measured Enthalpy and Derived Thermodynamic Properties of Crystalline and Liquid Potassium Chloride, KCl, from 273 to 1174 K, J. Res. Natl. Bur. Stand A Phys. Chem., 1974, 78(A), p 515–529. https://doi.org/10.6028/jres.078A.03510.6028/jres.078A.035 ↗
31. R. Dawson, E.B. Brackett, and T.E. Brackett, A High Temperature Calorimeter; the Enthalpies of α-Aluminum Oxide and Sodium Chloride, J. Phys. Chem., 1963, 67, p 1669–1671. https://doi.org/10.1021/j100802a02110.1021/j100802a021 ↗
32. D.C. Ginnings, and R.J. Corruccini, Heat Capacities at High Temperatures of Uranium, Uranium Trichloride, and Uranium Tetrachloride, J. Res. Natl. Bur. Stand., 1934, 39(1947), p 309–316.
33. R. Schmid-Fetzer, Third Generation of Unary Calphad Descriptions and the Avoidance of Re-Stabilized Solid Phases and Unexpected Large Heat Capacity, J. Phase Equilib. Diffus., 2022, 43, p 304–316. https://doi.org/10.1007/s11669-022-00976-310.1007/s11669-022-00976-3 ↗
34. W. Xiong, Q. Chen, P.A. Korzhavyi, and M. Selleby, An Improved Magnetic Model for Thermodynamic Modeling, Calphad Comput. Coupling Phase Diagr. Thermochem., 2012, 39, p 11–20. https://doi.org/10.1016/j.calphad.2012.07.00210.1016/j.calphad.2012.07.002 ↗
35. L. Hao, A. Ruban, and W. Xiong, CALPHAD Modeling based on Gibbs Energy Functions from Zero Kevin and Improved Magnetic Model: A Case Study on the Cr–Ni System, Calphad, 2021, 73, 102268. https://doi.org/10.1016/j.calphad.2021.10226810.1016/j.calphad.2021.102268 ↗
36. Z. He, F. Haglöf, Q. Chen, A. Blomqvist, and M. Selleby, A Third Generation Calphad Description of Fe: Revisions of Fcc, Hcp and Liquid, J. Phase Equilib. Diffus., 2022, 43, p 287–303. https://doi.org/10.1007/s11669-022-00961-w10.1007/s11669-022-00961-w ↗
37. C.E. Campbell, U.R. Kattner, and Z.K. Liu, File and Data Repositories for Next Generation CALPHAD, Scr. Mater., 2014, 70, p 7–11. https://doi.org/10.1016/j.scriptamat.2013.06.01310.1016/j.scriptamat.2013.06.013 ↗