He diffusion and closure temperatures in apatite and zircon: A density functional theory investigation

Geochimica et Cosmochimica Acta

Volumn 86, Issue , 2012, Pages 228-238

  Bengtson, Amelia ^a   Ewing, Rodney C ^a   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; APATITE; CLOSURE TEMPERATURE; DIFFUSION; DIFFUSIVITY; HELIUM; RADIATION DAMAGE; THEORETICAL STUDY; ZIRCON;

EID: 84860593480     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2012.03.004     Document Type: Article

References (46)

1. Allnatt A.R., Lidiard A.B. Atomic Transport in Solids 1993, Cambridge University Press, Cambridge.
2. Ammann M.W., Brodholt J.P., Dobson D.P. Simulating diffusion. BookSimulating Diffusion 2010, 201-224. Mineralogical Soc. Amer., Chantilly. R. Wentzcovitch, L. Stixrude (Eds.).
3. Chakoumakos B.C., Murakami T., Lumpkin G.R., Ewing R.C. Alpha-decay - induced fracturing in zircon: the transition from the crystalline to the metamict state. Science 1987, 236:1556-1559.
4. Chaumont J., Soulet S., Krupa J.C., Carpena J. Competition between disorder creation and annealing in fluoroapatite nuclear waste forms. J. Nucl. Mater. 2002, 301:122-128.
5. Cherniak D.J. Rare earth element diffusion in apatite. Geochim. Cosmochim. Acta 2000, 64:3871-3885.
6. Cherniak D.J., Watson E.B., Thomas J.B. Diffusion of helium in zircon and apatite. Chem. Geol. 2009, 268:155-166.
7. Curtarolo S., Morgan D., Ceder G. Accuracy of ab initio methods in predicting the crystal structures of metals: a review of 80 binary alloys. Calphad 2005, 29:163-211.
8. Dodson M.H. Closure temperature in cooling geochronological and petrological systems. Contrib. Mineral. Petrol. 1973, 40:259-274.
9. Ehlers T. A. (2005) Crustal thermal processes and the interpretation of thermochronometer data. In Low-Temperature Thermochronology: Techniques, Interpretations, and Applications. (eds. P. W. Reiners, T. A. Ehlers). Rev. Mineral. Geochem. 58, Mineralogical Society of America, pp. 315-350.
10. Ehlers T.A., Farley K.A. Apatite (U-Th)/He thermochronometry: methods and applications to problems in tectonic and surface processes. Earth Planet. Sci. Lett. 2003, 206:1-14.
11. Ewing R.C. Nuclear waste forms for actinides. Proc. Nat. Acad. Sci. U.S.A. 1999, 96:3432-3439.
12. Ewing R.C. The design and evaluation of nuclear-waste forms: clues from mineralogy. Can. Mineral. 2001, 39:697-715.
13. Ewing R. C., Meldrum A., Wang L. M. and Wang S. X. (2000) Radiation-induced amorphization. In Transformation Processes in Minerals. (eds. S. A. T. Redfern, M. A. Carpenter). Rev. Mineral. Geochem. 39, Mineralogical Society of America, pp. 319-361.
14. Farley K.A. Helium diffusion from apatite: general behavior as illustrated by Durango fluorapatite. J. Geophys. Res. Solid Earth 2000, 105:2903-2914.
15. Farley K.A. He diffusion systematics in minerals: evidence from synthetic monazite and zircon structure phosphates. Geochim. Cosmochim. Acta 2007, 71:4015-4024.
16. Flowers R.M., Ketcham R.A., Shuster D.L., Farley K.A. Apatite (U-Th)/He thermochronometry using a radiation damage accumulation and annealing model. Geochim. Cosmochim. Acta 2009, 73:2347-2365.
17. Gautheron C., Tassan-Got L., Barbarand J., Pagel M. Effect of alpha-damage annealing on apatite (U-Th)/He thermochronology. Chem. Geol. 2009, 266:157-170.
18. Gomer R. Diffusion of adsorbates on metal-surfaces. Rep. Prog. Phys. 1990, 53:917-1002.
19. Hafner J., Wolverton C., Ceder G. Toward computational materials design: the impact of density functional theory on materials research. MRS Bull. 2006, 31:659-665.
20. Huber C., Cassata W.S., Renne P.R. A lattice Boltzmann model for noble gas diffusion in solids: the importance of domain shape and diffusive anisotropy and implications for thermochronometry. Geochim. Cosmochim. Acta 2011, 75:2170-2186.
21. Jónsson H., Mills G., Jacobsen K.W. Nudged elastic band method for finding minimum energy paths of transitions. Classical and Quantum Dynamics in Condensed Phase Simulations 1998, 385-404. World Scientific, . B.J. Berne, G. Ciccotti, D.F. Coker (Eds.).
22. Kresse G., Furthmuller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6:15-50.
23. Kresse G., Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54:11169-11186.
24. Kresse G., Hafner J. Abinitio molecular-dynamics for liquid-metals. Phys. Rev. B 1993, 47:558-561.
25. Kutner R. Chemical diffusion in the lattice gas of non-interacting particles. Phys. Lett. A 1981, 81:239-240.
26. Lumpkin G.R., Ewing R.C. Alpha-decay damage in minerals of the pyrochlore group. Phys. Chem. Miner. 1988, 16:2-20.
27. Mills G., Jonsson H., Schenter G.K. Reversible work transition-state theory - application to dissociative adsorption of hydrogen. Surf. Sci. 1995, 324:305-337.
28. Palenik C.S., Nasdala L., Ewing R.C. Radiation damage in zircon. Am. Mineral. 2003, 88:770-781.
29. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
30. Reich M., Ewing R.C., Ehlers T.A., Becker U. Low-temperature anisotropic diffusion of helium in zircon: implications for zircon (U-Th)/He thermochronometry. Geochim. Cosmochim. Acta 2007, 71:3119-3130.
31. Reiners P.W., Shuster D.L. Thermochronology and landscape evolution. Phys. Today 2009, 62:31-36.
32. Reiners P. W., Ehlers T. A. and Zeitler P. K. (2005) Past, present, and future of thermochronology. In Low-Temperature Thermochronology: Techniques, Interpretations, and Applications (eds. P. W. Reiners, T. A. Ehlers). Rev. Mineral. Geochem. 58, Mineralogical Society of America, pp. 1-18.
33. Saadoune I., de Leeuw N.H. A computer simulation study of the accommodation and diffusion of He in uranium- and plutonium-doped zircon (ZrSiO4). Geochim. Cosmochim. Acta 2009, 73:3880-3893.
34. Saadoune I., Purton J.A., de Leeuw N.H. He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: a density functional theory study. Chem. Geol. 2009, 258:182-196.
35. Sholl D., Steckel J. Density Functional Theory: A Practical Introduction 2009, John Wiley & Sons, Inc., Hoboken, New Jersey.
36. Shuster D. L. and Farley K. A. (2005) He-4/He-3 thermochronometry: Theory, practice, and potential complications. In Low-Temperature Thermochronology: Techniques, Interpretations, and Applications (eds. P.W. Reiners, T. A. Ehlers). Rev. Mineral. Geochem. 58, Mineralogical Society of America, pp. 181-203.
37. Shuster D.L., Farley K.A. The influence of artificial radiation damage and thermal annealing on helium diffusion kinetics in apatite. Geochim. Cosmochim. Acta 2009, 73:183-196.
38. Thomson S.N., Brandon M.T., Tomkin J.H., Reiners P.W., Vasquez C., Wilson N.J. Glaciation as a destructive and constructive control on mountain building. Nature 2010, 467:313-317.
39. Van der Ven A., Ceder G. First principles calculation of the interdiffusion coefficient in binary alloys. Phys. Rev. Lett. 2005, 94.
40. Van der Ven A., Ceder G., Asta M., Tepesch P.D. First-principles theory of ionic diffusion with nondilute carriers. Phys. Rev. B 2001, 64:184307-1-184307-17.
41. Van der Ven A., Thomas J.C., Xu Q.C., Swoboda B., Morgan D. Nondilute diffusion from first principles: Li diffusion in LixTiS2. Phys. Rev. B 2008, 78:104306.
42. Vineyard G. Frequency factors and isotope effects in solid state rate processes. J. Phys. Chem. Solids 1957, 3:121-127.
43. Watson E.B., Baxter E.F. Diffusion in solid-Earth systems. Earth Planet. Sci. Lett. 2007, 253:307-327.
44. Weber W.J., Ewing R.C., Meldrum A. The kinetics of alpha-decay-induced amorphization in zircon and apatite containing weapons-grade plutonium or other actinides. J. Nucl. Mater. 1997, 250:147-155.
45. Weber W.J., Ewing R.C., Catlow C.R.A., de la Rubia T.D., Hobbs L.W., Kinoshita C., Matzke H., Motta A.T., Nastasi M., Salje E.K.H., Vance E.R., Zinkle S.J. Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium. J. Mater. Res. 1998, 13:1434-1484.
46. Wolf R.A., Farley K.A., Silver L.T. Helium diffusion and low-temperature thermochronometry of apatite. Geochim. Cosmochim. Acta 1996, 60:4231-4240.