First-principles study of 4d solute diffusion in nickel
Source abstract
Abstract
Diffusion of the 4d transition elements in Ni has been investigated within the five-frequency model framework using migration energy barriers calculated from the first principles. Agreement with counterintuitive experimental/calculated data is observed; atoms in the middle of 4d row have the smallest atomic radii while exhibiting the lowest diffusivity as compared to larger atoms at the beginning and the end of 4d row. We show that 4d solute diffusion is controlled mainly by the size misfit. The larger atoms have higher solute–vacancy binding energies and lower migration barriers. Both were shown to correlate with a displacement of the equilibrium solute position toward the adjacent vacancy. The difference in mechanisms controlling sp- and transition elements diffusion rates in Ni is discussed.
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OpenAlex topics: Advanced Chemical Physics Studies · nanoparticles nucleation surface interactions · Semiconductor materials and interfaces
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References (28)
Show source-provided references
1. Donachie MJ, Donachie SJ (2002) Superalloys: a technical guide, 2nd edn. ASM International, Materials Park10.31399/asm.tb.stg2.9781627082679 ↗
2. Davis JR (2000) ASM specialty handbook: nickel, cobalt, and their alloys. ASM International, Materials Park
3. Le Claire AD (1978) Solute diffusion in dilute alloys. J Nucl Mater 69–70:70–9610.1016/0022-3115(78)90237-4 ↗
4. Manning JR (1968) Diffusion kinetics for atoms in crystals. Van Nostrand, London
5. Howard RE, Manning JR (1967) Kinetics of solute-enhanced diffusion in dilute face-centered-cubic alloys. Phys Rev 154:56110.1103/PhysRev.154.561 ↗
6. Janotti A, Krčmar M, Fu CL, Reed RC (2004) Solute diffusion in metals: larger atoms can move faster. Phys Rev Lett 92:08590110.1103/PhysRevLett.92.085901 ↗
7. Krčmar M, Fu CL, Janotti A, Reed RC (2005) Diffusion rates of 3d transition metal solutes in nickel by first-principles calculation. Acta Mater 53:236910.1016/j.actamat.2005.01.044 ↗
8. Qiong W, Shu-Suo L, Yue M, Sheng-Kai G (2012) First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model. Chin Phys B 21:10910210.1088/1674-1056/21/10/109102 ↗
9. Zacherl CL (2012) A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc Ni alloys, with application to the creep rate of dilute Ni–X alloys. PhD thesis, Penn State University
10. Mantina M, Wang Y, Chen LQ, Liu ZK, Wolverton C (2009) First principles impurity diffusion coefficients. Acta Mater 57:410210.1016/j.actamat.2009.05.006 ↗
11. Sandberg N, Holmestad R (2006) First-principles calculations of impurity diffusion activation energies in Al. Phys Rev B 73:01410810.1103/PhysRevB.73.014108 ↗
12. Simonovic D, Sluiter MHF (2009) Impurity diffusion activation energies in Al from first principles. Phys Rev B 79:05430410.1103/PhysRevB.79.054304 ↗
13. Glicksman ME (1999) Diffusion in solids: field theory, solid state principles and applications. Wiley, New York
14. Mehrer H (1990) Landolt–Bornstein—New Series III/26: atomic defects and diffusion. Diffusion in solid metals and alloys. Springer, Berlin
15. Neumann G, Hirschwald W (1974) The correlation factor of impurity diffusion in F.C.C metals. Zeitschrift für Physikalische Chemie 89:309–31910.1524/zpch.1974.89.5_6.309 ↗
16. Ledbetter HM, Reed RP (1973) Elastic properties of metals and alloys, I. Iron, nickel, and iron–nickel alloys. J Phys Chem Ref Data 2:53110.1063/1.3253127 ↗
17. Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:1116910.1103/PhysRevB.54.11169 ↗
18. Kresse G, Hafner J (1994) Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. J Phys 6:8245
19. Kresse G, Joubert J (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:175810.1103/PhysRevB.59.1758 ↗
20. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:1795310.1103/PhysRevB.50.17953 ↗
21. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671 and (1993) Erratum. Phys Rev B 48:497810.1103/PhysRevB.46.6671 ↗
22. Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:120010.1139/p80-159 ↗
23. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:518810.1103/PhysRevB.13.5188 ↗
24. Adams JB, Foiles SM, Wolfer WG (1989) Self-diffusion and impurity diffusion of FCC metals using the 5-frequency model and the Embedded Atom Method. J Mater Res 4:10210.1557/JMR.1989.0102 ↗
25. http://webelements.com/ . Accessed 20 December 2013
26. Allison HW, Samelson H (1959) Diffusion of aluminum, magnesium, silicon, and zirconium in nickel. J Appl Phys 30(9):1419–142410.1063/1.1735346 ↗
27. Novikov DL, Cetel A, Maloney M, Schlichting K, Cowles B, Okatov S, Lomayev I, Gornostyrev Yu, Burlatsky S (2011) Electronic origin of fast sulfur diffusion in 3d transition metals. Bull Amer Phys Soc 01:56
28. Lomaev IL, Novikov DL, Okatov SV, Gornostyrev YuN et al (2014) On mechanism of sulfur fast diffusion in 3d transition metals. Acta Mater 67:95–10110.1016/j.actamat.2013.12.021 ↗