Interfacial storage of noble gases and other trace elements in magmatic systems

Earth and Planetary Science Letters

Volumn 319-320, Issue , 2012, Pages 287-294

  Pinilla, Carlos ^a,b   Davis, Sean A ^a   Scott, Tom B ^a   Allan, Neil L ^a   Blundy, Jon D ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

Computer simulation; Focused ion beam; Interface segregation; Noble gases; Partition coefficient; Trace elements

Indexed keywords

CHEMICAL DIFFERENTIATION; COMPETING EFFECTS; COMPUTATIONAL RESULTS; CRYSTAL INTERFACES; DIVALENT CATION; EXPERIMENTAL EVIDENCE; EXPERIMENTAL STUDIES; FORSTERITES; INTERFACE ENRICHMENT; INTERFACE SEGREGATION; MAGMATIC PROCESS; MAGMATIC SYSTEMS; MANTLE MINERALS; NOBLE GAS; ORDERS OF MAGNITUDE; PARTITION COEFFICIENT;

ARGON; COMPUTATIONAL METHODS; COMPUTER SIMULATION; FOCUSED ION BEAMS; GRAIN BOUNDARIES; MANGANESE; MANGANESE COMPOUNDS; MINERALS; OLIVINE; TRACE ELEMENTS;

SEGREGATION (METALLOGRAPHY);

ADSORPTION; COMPUTER SIMULATION; CONCENTRATION (COMPOSITION); EXPERIMENTAL STUDY; FORSTERITE; FRACTIONAL CRYSTALLIZATION; GRAIN BOUNDARY; INTERFACE; MELTING; NOBLE GAS; SOLUBILITY; TRACE ELEMENT;

EID: 84856070709     PISSN: 0012821X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.epsl.2011.12.018     Document Type: Article

References (60)

1. Allan N.L., Barrera G.D., Lavrentiev M.Y., Todorov I.T., Purton J.A. Ab initio calculation of phase diagrams of ceramics and minerals. J. Mater. Chem. 2001, 11:63-68.
2. Ballentine C.J. Geochemistry-earth holds its breath. Nature 2007, 449:294-296.
3. Baxter E., Asimow P., Farley K. Grain boundary partitioning of Ar and He. Geochim. Cosmochim. Acta 2007, 71:434-451.
4. Blundy J., Wood B. Prediction of crystal-melt partition coefficients form elastic moduli. Nature 1994, 372:452-454.
5. Blundy J., Wood B. Partitioning of trace elements between crystals and melts. Earth Planet. Sci. Lett. 2003, 210:383-397.
6. Bouhifd A.M., Jephcoat A.P. Aluminium control of argon solubility in silicate melts under pressure. Nature 2006, 439:961-964.
7. 4) and implications for diffusion and creep. Am. Mineral. 1997, 82:1049-1053.
8. Brooker R.A.Z.D., Blundy J.D., Kelley S.P., Allan N.L., Wood B.J., Chamorro E.M., Wartho J.A., Purton J.A. The 'zero charge' partitioning behaviour of noble gases during mantle melting. Nature 2003, 423:738-741.
9. Cassata W.S., Renne P.R., Shuster D.L. Argon diffusion in pyroxenes: implications for thermochronometry and mantle degassing. Earth Planet. Sci. Lett. 2011, 10.1016/j.epsl.2011.02.019.
10. Chamorro-Perez E., Gillet P., Jambon A., Badro J., McMillan P. Low Argon solubility in silicate melts at high pressure. Nature 1998, 393:352-355.
11. Davies M.J., Kenway P.R., Lawrence P.J., Parker S.C., Mackrodt W.C., Tasker P.W. Impurity segregation to the surfaces of corundum-structured oxides. J. Chem. Soc. Faraday Trans. 1989, 2(85):555-563.
12. De Leeuw N.H., Parker S.C., Catlow C.R.A., Price G. Protoncontaining defects at forsterite 010 tilt grain boundaries and stepped surfaces. Am. Mineral. 2000, 85:1143-1154.
13. Dion M., Rydberg H., Schröeder E., Lundqvist B.I. van der Waals density for general geometries. Phys. Rev. Lett. 2004, 92:246401-246404.
14. Dowty E. Crystal structure and crystal growth 2: sector zoning in minerals. Am. Mineral. 1976, 61:460-469.
15. Du Z., Allan N.L., Blundy J.D., Purton J.A., Brooker R.A. Atomistic simulation of the mechanisms of noble gas incorporation in minerals. Geochim. Cosmochim. Acta 2008, 72:554-573.
16. Fisher J. Calculation of diffusion penetration curves for surface and grain boundary diffusion. J. Appl. Phys. 1951, 22:74-77.
17. Gale J., Rohl A.L. The general utility lattice program. Mol. Simul. 2003, 29:291-341.
18. Hiraga T., Anderson I.M., Kohlstedt D.L. Chemistry of grain boundaries in mantle rocks. Am. Mineral. 2003, 88:1015-1019.
19. Hiraga T., Anderson I.M., Kohlstedt D.L. Grain boundaries as reservoirs of incompatible elements in the earth's mantle. Nature 2004, 427:699-703.
20. Hiraga T., Hirschmann M.M., Kohlstedt D.L. Equilibrium interface segregation in the diopside-forsterite system i: applications of interface enrichment to mantle geochemistry. Geochim. Cosmochim. Acta 2007, 71:1266-1280.
21. Hirsh L.M., Shankland L.M.H. Equilibrium point defect concentrations in MgO: understanding the mechanism of conduction and diffusion and the role of Fe impurities. J. Geophys. Res. 1991, 96:385-403.
22. Hochella M.J. Atomic structure, microtopography, composition and reactivity of minerals surfaces. Rev. Mineral. 1990, 23:87-132.
23. Ishitani T., Tsuboi H., Hidemi K. Transmission electron microscope sample preparation using a focused ion beam. J. Electron Microsc. 1994, 43:322-326.
24. Kirkpatrick J. Crystal growth from the melt a review. Am. Mineral. 1975, 60:798-814.
25. Kröger F.A., Vink H. Relations between the concentrations of imperfections in crystalline solids. Solid State Phys. 1956, 3:307-435.
26. Kurz M.D., Warren J.M., Curtice J. Mantle deformation and noble gases: helium and neon in oceanic mylonites. Chem. Geol. 2009, 266:10-18.
27. Lavrentiev M.Y., Allan N.L., Purton J.A. Beyond the point defect limit: solid solutions, phase diagrams and trace-element partitioning. Phys. Chem. Chem. Phys. 2003, 5:2190-2196.
28. Lemelle L., Abel F., Cohen C., Guyot F. Study of the (010) olivine surface by Rutherford backscattering spectrometry in channelling geometry. Am. Mineral. 2002, 87:327-332.
29. Leslie M., Gillan M.J. The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method. J. Phys. Condens. Matter 1985, 18:973-982.
30. Lewis G.V., Catlow C.R.A. Potential models for ionic oxides. J. Phys. Chem. 1985, 18:1149-1161.
31. Lide D. Handbook of Chemistry and Physics 2008, CRC Press, Inc, Boca Ration, Florida. 89th Edition.
32. Lidiard A. Theory of diffusion of rare gases in solids. Radiat. Eff. 1980, 53:133-140.
33. Mackrodt W.C. Atomistic simulation of oxide surfaces. Phys. Chem. Miner. 1988, 15:228-237.
34. Mackrodt W.C., Tasker P.W. Segregation isotherms at the surfaces of oxides. J. Am. Ceram. Soc. 1989, 72:2607-2611.
35. McCune R.C., Wynblatt P. Calcium segregation to a magnesium oxide (100) surface. J. Am. Ceram. Soc. 1983, 66:111-117.
36. McKenna K.P., Shluger A.L. First-principles calculations of defects near a grain boundary in MgO. Phys. Rev. B 2009, 79:224116.
37. Milman-Barris M.S., Beckett J.R., Baker M.B., Hofmann A.E., Morgan Z., Crowley M.R.D.V., Stolper E. Zoning of phosphorus in igneous olivine. Contrib. Mineral. Petrol. 2008, 155:739-765.
38. Mueller T., Watson E.B., Harrison T.M. Applications of diffusion data to high-temperature earth systems. Rev. Mineral. Geochem. 2010, 72:997-1038.
39. Norgett M.J., Lidiard A.B. The migration of inert gases in ionic crystals. Philos. Mag. 1968, 18:1193-1210.
40. Parman S.W., Kurz M.D., Hart S.R., Grove T.L. Helium solubility in olivine and implications for high He-3/He-4 in ocean island basalts. Nature 2005, 437:1140-1143.
41. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1997, 78:1396-1400.
42. Purton J.A., Allan N.L., Blundy J.D. Calculated solution energies of heterovalent cations in forsterite and diopside: implications for trace element partitioning. Geochim. Cosmochim. Acta 1997, 61:3927-3936.
43. Purton J.A., Allan N.L., Blundy J.D. Computer simulation of high temperature crystal-melt partitioning. Am. Mineral. 2000, 85:1087-1091.
44. Schmalzried H. Point defects in ternary ionic crystals. Prog. Solid State Chem. 1965, 96:265-308.
45. Shannon R.D. Revised effective radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A 1976, 32:751-767.
46. Skora S., Baumgartner L.P., Mahlen N.J., Johnson C.M., Pilet S., Hellebrand E. Diffusion limited REE uptake by eclogite garnets and its consequence for Lu-Hf and Sm-Nd geochronology. Contrib. Mineral. Petrol. 2006, 152:703-720.
47. Soler J.M., Artacho E., Gale J.D., Garcia A.J.J., Ordejon P., Sanchez-Portal D. The SIESTA method for ab-initio order-N materials simulation. J. Phys. Condens. Matter 2001, 14:2745-2779.
48. Sutton A.P., Balluffi R.W. Interfaces in Crystalline Materials 1995, Oxford Science Publications.
49. Taylor M.B., Barrera G.D., Allan N.L., Barron T.H.K. Free energy derivatives and structure optimisation within quasiharmonic lattice dynamics. Phys. Rev. B 1997, 56:14380-14390.
50. Thomas J.B., Cherniak D.J., Watson E.B. Lattice diffusion and solubility of argon in forsterite, enstatite, quartz and corundum. Chem. Geol. 2008, 253:1-22.
51. Thurmond C.D. The control of impurities in solids. Solid State Phys. 1959, 6A:39-85.
52. Tiller W. The Science of Crystallization: Microscopic Interfacial Phenomena 1991, Cambridge University Press.
53. Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 1991, 43:1993-2006.
54. Verma A.K., Karki B.B. First-principles Simulations of MgO Tilt Grain Boundary: Structure and Vacancy Formation at High Pressure 2010, 1035-1041. American Mineralogist A. K. Verma and B. B. Karki.
55. Watson E.B. Surface enrichment and trace-element uptake during crystal growth. Geochim. Cosmochim. Acta 1996, 61:3927-3936.
56. Watson E.B., Liang Y. A simple model for sector zoning in slowly grown crystals: implications for growth rate and lattice diffusion, with emphasis on accessory minerals in crustal rocks. Am. Mineral. 1995, 80:1179-1187.
57. Watson E.B., Thomas J.B., Cherniak D.J. Ar-40 retention in the terrestrial planets. Nature 2007, 449:299-304.
58. Watson G.W., Oliver P.M., Parker S.C. Computer simulation of the structure and stability of forsterite surfaces. Phys. Chem. Miner. 1997, 25:70-78.
59. Wolfram Mathematica Version 6.0 2007, Wolfran Research, Champaign, Illinois.
60. Yan Y., Chisholm M.F., Duscher G., Maiti A., Pennycook S.J., Pantelides S.T. Impurity-induced structural transformation of a MgO grain boundary. Phys. Rev. Lett. 1998, 81:3675-3678.