Computing solubility products using ab initio methods
Source abstract
Abstract
The solubility product of NbC in low alloyed steel is computed from electronic density functional methods including the effects of electronic, vibrational, and magnetic excitations. Although many simplifications are made in the computations, agreement with experimental data is within the scatter of the latter. The T = 0 K terms dominate in the determination of the solubility product but vibrational and magnetic contributions play a significant role also while electronic excitations can be neglected. Supercell calculations were shown to be poorly suited for determination of embedding enthalpies of solutes in bcc Fe.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Microstructure and Mechanical Properties of Steels · Advanced Materials Characterization Techniques · Metallurgical and Alloy Processes
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Ågren J (1979) Metall Mater Trans A 10:1847. doi: 10.1007/BF0281172810.1007/BF02811728 ↗
2. Ashcroft N, Mermin N (1976) In: Solid State Physics. Holt-Saunders International Editions: Science: Physics. Holt, Rinehart and Winston, New York
3. Balasubramanian K, Kroupa A, Kirkaldy JS (1992) Metall Mater Trans A 23:709. doi: 10.1007/BF0267555010.1007/BF02675550 ↗
4. Blöchl PE (1994) Phys Rev B 50:1795310.1103/PhysRevB.50.17953 ↗
5. Chuang YY, Schmid R, Chang YA (1985) Metall Trans A 16:15310.1007/BF02816041 ↗
6. DeKazinczy F, Axnas A, Pachleitner P (1963) Jernkont Ann 147:408
7. Dick A, Körmann F, Hickel T, Neugebauer J (2011) Phys Rev B 84:125101. doi: 10.1103/PhysRevB.84.12510110.1103/PhysRevB.84.125101 ↗
8. Grabowski B, Ismer L, Hickel T, Neugebauer J (2009) Phys Rev B 79:134106. doi: 10.1103/PhysRevB.79.13410610.1103/PhysRevB.79.134106 ↗
9. Hasebe M, Ohtani H, Nishizawa T (1985) Metall Trans Sect A 16:913. doi: 10.1007/BF0281484310.1007/BF02814843 ↗
10. Huber EJ, Head EL, Holley CE, Storms EK, Krikorian NH (1961) J Phys Chem 65(10):1846. doi: 10.1021/j100827a03710.1021/j100827a037 ↗
11. Hudd RC, Jones A, Kale MN (1971) J Iron Steel Inst 209(2):121
12. Hultgren R, Desai PD, Hawkins DT, Gleiser M, Kelley KK (1973) In: Selected values of the thermodynamic properties of binary alloys. ASM, Metals Park, OH
13. Inden G (1981) Physica B+C 103(1):82. doi: 10.1016/0378-4363(81)91004-410.1016/0378-4363(81)91004-4 ↗
14. Jiang DE, Carter EA (2003) Phys Rev B 67:214103. doi: 10.1103/PhysRevB.67.21410310.1103/PhysRevB.67.214103 ↗
15. Johansen TH, Christensen N, Augland B (1967) Trans Metall Soc AIME 239(10):1651
16. Kaufman L, Nesor H (1978) CALPHAD 2(1):55. doi: 10.1016/0364-5916(78)90005-610.1016/0364-5916(78)90005-6 ↗
17. Körmann F, Dick A, Grabowski B, Hallstedt B, Hickel T, Neugebauer J (2008) Phys Rev B 78:033102. doi: 10.1103/PhysRevB.78.03310210.1103/PhysRevB.78.033102 ↗
18. Körmann F, Dick A, Hickel T, Neugebauer J (2010) Phys Rev B 81:134425. doi: 10.1103/PhysRevB.81.13442510.1103/PhysRevB.81.134425 ↗
19. Korzhavyi PA, Ruban AV, Odqvist J, Nilsson JO, Johansson B (2009) Phys Rev B 79:054202. doi: 10.1103/PhysRevB.79.05420210.1103/PhysRevB.79.054202 ↗
20. Koyama S (1972) J Jpn Inst Met 52:1090
21. Koyama S, Ishii T, Narita K (1971) J Jpn Inst Met 35:108910.2320/jinstmet1952.35.11_1089 ↗
22. Kresse G, Furthmüller J (1996) Comput Mater Sci 6(1):15. doi: 10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
23. Kresse G, Joubert D (1999) Phys Rev B 59:1758. doi: 10.1103/PhysRevB.59.175810.1103/PhysRevB.59.1758 ↗
24. Lakshmanan VK, Kirkaldy JS (1984) Metall Mater Trans A 15:541. doi: 10.1007/BF0264497810.1007/BF02644978 ↗
25. Lee SJ, Lee YK (2005) Scr Mater 52:973. doi: 10.1016/j.scriptamat.2005.01.02810.1016/j.scriptamat.2005.01.028 ↗
26. Lejaeghere K, Cottenier S, Claessens S, Waroquier M, Van Speybroeck V (2011) Phys Rev B 83:184201. doi: 10.1103/PhysRevB.83.18420110.1103/PhysRevB.83.184201 ↗
27. Meyer L (1967) Z Metallk 58:334
28. Mirebeau I, Cadeville MC, Parette G, Campbell IA (1982) J Phys F 12(1):2510.1088/0305-4608/12/1/004 ↗
29. Mirebeau I, Hennion M, Parette G (1984) Phys Rev Lett 53:687. doi: 10.1103/PhysRevLett.53.68710.1103/PhysRevLett.53.687 ↗
30. Mishin Y, Sørensen MR, Voter AF (2001) Philos Mag A 81:2591. doi: 10.1080/0141861010821665710.1080/01418610108216657 ↗
31. Mori T, Fujita K, Tokizane M, Yamaguchi K (1964) Tetsu-to-Hagane 50:91110.2355/tetsutohagane1955.50.6_911 ↗
32. Moruzzi VL, Janak JF, Schwarz K (1988) Phys Rev B 37:790. doi: 10.1103/PhysRevB.37.79010.1103/PhysRevB.37.790 ↗
33. Narita K, Koyama S (1966) Tetsu-to-Hagane 52:29210.2355/tetsutohagane1955.52.7_1098 ↗
34. Nishizawa T, Hao S, Hasebe M, Ishida K (1983) Acta Metall 31(9):1403. doi: 10.1016/0001-6160(83)90010-X10.1016/0001-6160(83)90010-X ↗
35. Nishizawa T, Hasebe M, Ko M (1979) Acta Metall 27(5):81710.1016/0001-6160(79)90116-0 ↗
36. Nordberg H, Aronson B (1968) J Iron Steel Inst 206:1263
37. Ohtani H, Hasebe M, Nishizawa T (1984) Trans Iron Steel Inst Jpn 24:85710.2355/isijinternational1966.24.857 ↗
38. Ozolins V, Asta M (2001) Phys Rev Lett 86:448. doi: 10.1103/PhysRevLett.86.44810.1103/PhysRevLett.86.448 ↗
39. Parlinski K, Li Z, Kawazoe Y (1997) Phys Rev Lett 78(21):4063. doi: 10.1103/PhysRevLett.78.406310.1103/PhysRevLett.78.4063 ↗
40. Paul E, Swartzendruber LJ (1986) Bull Alloy Phase Diagr 7:248. doi: 10.1007/BF0286900010.1007/BF02869000 ↗
41. Pearson WB (1967) Handbook of lattice spacings and structures of metals and alloys. Pergamon, Oxford
42. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1993) Phys Rev B 48:4978. doi: 10.1103/PhysRevB.48.4978.210.1103/PhysRevB.48.4978.2 ↗
43. Pichler A, Mayr M, Hribernig G, Presslinger H, Stiaszny P (1994) In: Physical metallurgy of IF steels, Tokyo, Japan. 10–11 May 1994, p 249. Iron Steel Institute Japan, Tokyo
44. Sandberg N, Henriksson KOE, Wallenius J (2008) Phys Rev B 78:094110. doi: 10.1103/PhysRevB.78.09411010.1103/PhysRevB.78.094110 ↗
45. Schlesinger ME (1990) Metall Mater Trans A 21:447. doi: 10.1007/BF0278242510.1007/BF02782425 ↗
46. Sharma R, Kirkaldy J (1973) Can Metall Q 12(4):39110.1179/000844373795148557 ↗
47. Sharma RC, Lakshmanan VK, Kirkaldy JS (1984) Metall Mater Trans A 15:545. doi: 10.1007/BF0264497910.1007/BF02644979 ↗
48. Shumilov M, Kozak A, Yakushechkina L, Sokolov K (1973) Phys Met Metallogr 47:2169
49. Simmons G, Wang H (1971) Single crystal elastic constants and calculated aggregate properties: a handbook. MIT Press, Cambridge
50. Sluiter M, Kawazoe Y (2005) Phys Rev B 71. doi: 10.1103/PhysRevB.71.21220110.1103/PhysRevB.71.212201 ↗
51. Sluiter M, Vinograd V, Kawazoe Y (2004) Phys Rev B 70. doi: 10.1103/PhysRevB.70.18412010.1103/PhysRevB.70.184120 ↗
52. Sluiter M, Watanabe Y, Fontaine D, Kawazoe Y (1996) Phys Rev B 53:6137. doi: 10.1103/PhysRevB.53.613710.1103/PhysRevB.53.6137 ↗
53. Sluiter M, Weinert M, Kawazoe Y (1999) Phys Rev B 59(6):4100. doi: 10.1103/PhysRevB.59.410010.1103/PhysRevB.59.4100 ↗
54. Sluiter MHF, Kawazoe Y (2000) Modell Simul Mater Sci Eng 8(3):22110.1088/0965-0393/8/3/302 ↗
55. Sluiter MHF, Kawazoe Y (2002) Europhys Lett (epl) 57:526. doi: 10.1209/epl/i2002-00493-310.1209/epl/i2002-00493-3 ↗
56. Smith RP (1966) Trans Metall Soc AIME 236(2):220
57. Stoelinga SJM, Grimberg AJT, Gersdorf R, De Vries G (1971) J Phys Colloq 32:C1–330. doi: 10.1051/jphyscol:19711110
58. Swartz JC (1969) Trans Met Soc AIME 245:1083
59. Taylor KA (1995) Scr Metall Mater 32:7. doi: 10.1016/S0956-716X(99)80002-810.1016/S0956-716X(99)80002-8 ↗
60. Tiago ML, Zhou Y, Alemany MMG, Saad Y, Chelikowsky JR (2006) Phys Rev Lett 97:147,201. doi: 10.1103/PhysRevLett.97.14720110.1103/PhysRevLett.97.147201 ↗
61. Torrens-Serra J, Roth S, Rodriguez-Viejo J, Clavaguera-Mora MT (2008) J Non-cryst Solids 354:5110. doi: 10.1016/j.jnoncrysol.2008.05.05710.1016/j.jnoncrysol.2008.05.057 ↗
62. Turkdogan ET (1989) Iron Steelmak 16(5):61
63. Villars P, Berndt M, Brandenburg K, Cenzual K, Daams J, Hulliger F, Okamoto H, Osaki K, Prince A, Putz H, Iwata S (2004) Mater Sc Forum 443–444:357. doi: 10.4028/www.scientific.net/MSF.443-444.35710.4028/www.scientific.net/MSF.443-444.357 ↗
64. Wagner C (1952) In: Thermodynamics of alloys. Addison-Wesley metallurgy series. Addison-Wesley Press, Cambridge
65. van de Walle A, Ceder G (2002) J Phase Equilibria 23:348. doi: 10.1361/10549710277033159610.1361/105497102770331596 ↗
66. van de Walle A, Ceder G (2002) Rev Mod Phys 74:11. doi: 10.1103/RevModPhys.74.1110.1103/RevModPhys.74.11 ↗
67. Worrell WL, Chipman J (1964) J Phys Chem 68(4):860. doi: 10.1021/j100786a02710.1021/j100786a027 ↗
68. Xiong W, Selleby M, Chen Q, Odqvist J, Du Y (2010) Crit Rev Solid State Mater Sci 35(2):12510.1080/10408431003788472 ↗
69. Zunger A, Wei SH, Ferreira L, Bernard J (1990) Phys Rev Lett 65:353. doi: 10.1103/PhysRevLett.65.35310.1103/PhysRevLett.65.353 ↗