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Predicting Diffusion Coefficients from First Principles via Eyring’s Reaction Rate Theory

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Abstract:

A simplified approach to predicting diffusion coefficients directly from first-principles is proposed. In this approach, the atomic jump frequencies are calculated through the Eyring’s reaction rate theory while the temperature dependence of diffusion coefficients are accounted using phonon theory within the quasi-harmonic approximation. The procedure can be applied to both self-diffusion and impurity diffusion coefficients and different crystal systems. Applications to self-diffusion coefficients in fcc Cu, bcc Mo, hcp Mg and impurity diffusion coefficients of Li in fcc Al, W in bcc Mo and Cd in hcp Mg show agreement with experimental measurements.

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Defect and Diffusion Forum (Volume 294)

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1-13

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https://doi.org/10.4028/www.scientific.net/DDF.294.1

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December 2009

Authors:

Manjeera Mantina, Long Qing Chen, Zi Kui Liu

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BCC Structure, Bulk Substitutional Diffusion, Density Function Theory (DFT), Eyring’s Reaction Rate Theory, FCC Structure, HCP Structure, Local Density Approximation

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[1] P.E. Blochl, E. Smargiassi, R. Car, D.B. Laks, W. Andreoni and S.T. Pantelides: Phys. Rev. Lett. Vol. 70 (1993), p.2435.

DOI: 10.1103/physrevlett.70.2435

[2] V. Milman, M.C. Payne, V. Heine, R.J. Needs, J.S. Lin and M.H. Lee: Phys. Rev. Lett. Vol. 70 (1993), p.2928.

[3] N. Sandberg, B. Magyari-Kope and T.R. Mattsson: Phys. Rev. Lett. Vol. 89 (2002), p.065901.

[4] M. Mantina, Y. Wang, R. Arroyave, C. Wolverton, L.Q. Chen and Z.K. Liu: Phys. Rev. Lett. Vol. 100 (2008), p.215901.

[5] P.E. Blochl, C.G. Van De Walle and S.T. Pantelides: Phys. Rev. Lett. Vol. 64 (1990), p.1401.

[6] A. Janotti, M. Kremar, C.L. Fu and R.C. Reed: Phys. Rev. Lett. Vol. 92 (2004), p.085901.

[7] M. Krcmar, C.L. Fu, A. Janotti and R.C. Reed: Acta Mater. Vol. 53 (2005), p.2369.

[8] W. Frank, U. Breier, C. Elsasser and M. Fahnle: Phys. Rev. Lett. Vol. 77 (1996), p.518.

[9] G. Neumann and C. Tuijn: Solid State Phenom Vol. 88 (2002).

[10] A.D. Le Claire: J. Nucl. Mater. Vol. 69-70 (1978), p.70.

[11] M. Mantina, Y. Wang, R. Arroyave, L.Q. Chen and Z.K. Liu: (Unpublished).

[12] H. Eyring: J. Chem. Phys. Vol. 3 (1935), p.107.

[13] C. Wert and C. Zener: Phys. Rev. Vol. 76 (1949), p.1169.

[14] G.H. Vineyard: J. Phys. Chem. Solids Vol. 3 (1957), p.121.

[15] W. Franklin: J. Phys. Chem. Solids Vol. 28 (1967), p.829.

[16] S.A. Rice: Phys. Rev. Vol. 112 (1958), p.804.

[17] T.W. Dobson, J.F. Wager and J.A. VanVechten: Phys. Rev. B Vol. 40 (1989), p.2962.

[18] J.F. Wager: Philos. Mag. A-Phys. Condens. Matter Vol. 63 (1991), p.1315.

[19] J.A. Van Vechten: Phys. Rev. B Vol. 12 (1975), p.1247.

[20] S. Glasstone, K.J. Laidler and H. Eyring, in: The theory of rate processes, McGraw-Hill Book Company, Inc., Columbus (1941), p.189.

[21] N.L. Peterson: J. Nucl. Mater. Vol. 69-70 (1978), p.3.

[22] S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi: Rev. Mod. Phys. Vol. 73 (2001), p.515.

DOI: 10.1103/revmodphys.73.515

[23] A. Van de Walle and G. Ceder: Rev. Mod. Phys. Vol. 74 (2002), p.11.

[24] M. Krcmar, C.L. Fu, A. Janotti and R.C. Reed: Acta Mat. Vol. 53 (2005), p.2369.

[25] J.B. Adams: J. Mater. Res Vol. 4 (1989), p.102.

[26] G. Neumann: Phys. Status Solidi B-Basic Res. Vol. 144 (1987), p.329.

[27] K. Compaan and Y. Haven: Trans. Faraday Soc. Vol. 52 (1956), p.786.

[28] J.G. Mullen: Phys. Rev. Vol. 124 (1961), p.1723.

[29] M. Mantina: Ph.D. thesis (Pennsylvania State University, 2008).

[30] H.B. Huntington and P.B. Ghate: Phys. Rev. Lett. Vol. 8 (1962), p.421.

[31] J.R. Manning: Phys. Rev. Vol. 136 (1964), p. A1758.

[32] G. Kresse and D. Joubert: Phys. Rev. B Vol. 59 (1999), p.1758.

[33] D.M. Ceperley and B.J. Alder: Phys. Rev. Lett. Vol. 45 (1980), p.566.

[34] J.P. Perdew, K. Burke and Y. Wang: Phys. Rev. B Vol. 54 (1996), p.16533.

[35] G. Henkelman and H. Jonsson: J. Chem. Phys. Vol. 113 (2000), p.9978.

[36] S. Wei and M.Y. Chou: Phys. Rev. Lett. Vol. 69 (1992), p.2799.

[37] A. Van de Walle, M. Asta and G. Ceder: CALPHAD Vol. 26 (2002), p.539.

[38] Y. Wang, Z. -K. Liu and L. -Q. Chen: Acta Mater. Vol. 52 (2004), p.2665.

[39] A.E. Mattsson, P.A. Schultz, M.P. Desjarlais, T.R. Mattsson and K. Leung: Modell. Simul. Mater. Sci. Eng. Vol. 13 (2005), p. R1.

DOI: 10.1088/0965-0393/13/1/r01

[40] K. Carling, G. Wahnstrom, T.R. Mattsson, A.E. Mattsson, N. Sandberg and G. Grimvall: Phys. Rev. Lett. Vol. 85 (2000), p.3862.

DOI: 10.1103/physrevlett.85.3862

[41] N. Sandberg and G. Grimvall: Phys. Rev. B. Vol. 63 (2001), p.184109.

[42] T. Hehenkamp: J. Phys. Chem. Solids Vol. 55 (1994), p.907.

[43] J. -E. Kluin: Philos. Mag. A Vol. 65 (1992), p.1263.

[44] T. Hoshino, N. Papanikolaou, R. Zeller, P.H. Dederichs, M. Asato, T. Asada and N. Stefanou: Comput. Mater. Sci. Vol. 14 (1999), p.56.

[45] R.O. Simmons and R.W. Balluffi: Phys. Rev. Vol. 129 (1963), p.1533.

[46] S. Mantl and W. Triftshauser: Phys. Rev. B Vol. 17 (1978), p.1645.

[47] R.W. Balluffi: J. Nucl. Mater. Vol. 69/70 (1978), p.240.

[48] A.S. Berger, S.T. Ockers and R.W. Siegel: J. Phys. F. Vol. 9 (1979), p.1023.

[49] C. Janot, D. Mallejac and B. George: Phys. Rev. B Vol. 2 (1970), p.3088.

[50] C.N. Tome, A.M. Monti and E.J. Savino: Phys. Stat. Sol. B Vol. 92 (1979), p.323.

[51] C. Mairy, J. Hillairet and D. Schumacher: Acta Metall. Vol. 15 (1967), p.1258.

[52] P.G. Shewmon: Trans. Metall. Soc. AIME Vol. 206 (1956), p.918.

[53] A.M. Monti and E.J. Savino: Phys. Rev. B Vol. 23 (1981), p.6494.

[54] J. Combronde and G. Brebec: Acta Metall. Vol. 19 (1971), p.1393.

[55] H. Mehrer and A. Seeger: Phys. Stat. Sol. Vol. 35 (1969), p.313.

[56] S.J. Rothman and N.L. Peterson: Phys. Stat. Sol. Vol. 35 (1969), p.305.

[57] H.G. Bowden and R.W. Balluffi: Phil. Mag. Vol. 19 (1969), p.1001.

[58] M. Beyeler and Y. Adda: J. Phys. Vol. 29 (1968), p.345.

[59] C.P. Flynn and E.F.W. Seymour: Proc. Phys. Soc. Vol. 77 (1961), p.922.

[60] A. Kuper, H. Letaw, L. Slifkin, E. Sonder and C.T. Tomizuka: Phys. Rev. B Vol. 98 (1955), p.1870.

DOI: 10.1103/physrev.98.1870.2

[61] K. Maier: Phys. Stat. Sol. (b) Vol. 44 (1977), p.567.

[62] M. Weithase and F. Noack: Z. Phys. Vol. 270 (1974), p.319.

[63] D. Bartdorff: Ph.D. thesis (Tech. Universitat Berlin, 1972).

[64] K. Maier, C. Bassani and W. Schule: Phys. Lett. Vol. 44A (1973), p.539.

[65] E.V. Borisov, P.L. Gruzin, L.V. Pavlinov and G.B. Fedorov: Metall. Metalloved. Vol. 1 (1959), p.213.

[66] M.B. Bronfin, S.Z. Bokshtein and A.A. Zhukhovitsky: Zavod. Lab. Vol. 26 (1960), p.828.

[67] W. Von Danneberg and E. Krautz: Z. Naturoforsch. Vol. 16a (1961), p.854.

[68] J. Askill and D.H. Tomlin: Phil. Mag. Vol. 8 (1963), p.997.

[69] K. Maier, H. Mehrer and G. Rein: Z. Metallkd. Vol. 70 (1979), p.271.

[70] G. Neumann and V. Tolle: Phil. Mag. A Vol. 61 (1990), p.563.

[71] P.G. Shewmon: J. Metals. Vol. 8 (1956), p.918.

[72] C. Moreau, A. Allouche and J. Knystautas: J. App. Phys. Vol. 58 (1985), p.4582.

[73] J. Verlinden and R. Gijbbels: Adv. Mass Spectrom. Vol. 8A (1980), p.485.

[74] Y. Minamino, T. Yamane and H. Araki: Metall. Mater. Trans. A Vol. 18 (1987), p.1536.

[75] L.P. Costas: the diffusion of lithium in aluminum (Savannah River Lab., Aiken, SC 1962).

[76] J. Askill: Phys. Stat. Sol. Vol. 23 (1967), p. K 21.

[77] E.V. Borisov, P.L. Gruzin and S.V. Zemskii: Zashch. Pokryt. Metal. Vol. 2 (1968), p.104.

[78] R. Roux: Ph.D. thesis (Univ. Nancy, 1972).

[79] W. Erley and H. Wagner: Phys. Stat. Sol. a Vol. 25 (1974), p.463.

[80] J. Combronde and G. Brebec: Acta Metall. Vol. 20 (1972), p.37.

[81] M. Mantina, Y. Wang, C. Wolverton, L.Q. Chen and Z.K. Liu: Acta Mat Vol. 57 (2009), p.4102.