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Using molecular dynamics simulations, we investigate the structure and transport properties of solid-liquid interface in a model ordered alloy. Our results show that the studied interface is a smooth interface. Due to the coexistence of structural order and chemical order, the structure of this interface is remarkably different from heterogeneous or pure element solid-liquid interface. The number density oscillates in a complicated way along the interface normal direction, and this oscillation goes into liquid around 30 Å. The two-dimensional structural analysis shows that the atoms form two-dimensional ordered clusters in the transition layer. The diffusion constant gradually increases from zero to a saturation value in the liquid side far from the interface. In the vicinity of the interface, the diffusion constant parallel to the interface direction is large than that along interface normal.
[1] Liu X Y, Boek E S, Briels W J, Bennema P 1995 Nature 374 342
[2] Oxtoby D W 1990 Nature 347 725
[3] Vlieg E 2002 Surf. Sci. 500 458
[4] Spaepen F 1975 Acta Metal. 23 729
[5] Ladd A J C, Woodcock L V 1978 J. Phys. C 11 3565
[6] Mori A, Manabe R, Nishioka K 1995 Phys. Rev. E 51 R3831
[7] Davidchack R L, Laird B B 1998 J. Chem. Phys. 108 9452
[8] de Vries S A, Goedtkindt P, Steadman P, Vlieg E 1999 Phys. Rev. B 59 13301
[9] Reedijk M F, Arsic J, de Theije F K, McBride M T, Peters K F, Vlieg E 2001 Phys. Rev. B 64 033403
[10] Reedijk M F, Arsic J, Hollander F F A, de Vries S A, Vlieg E 2003 Phys. Rev. Lett. 90 066103
[11] Arsic J, Kaminski D, Poodt P, Vlieg E 2004 Phys. Rev. B 69 245406
[12] Oh S H, Kauffmann Y, Scheu C, Kaplan W D, Ruhle M 2005 Science 310 661
[13] Saka H, Sasaki K, Tsukimoto S, Arai S 2005 J. Mater. Res. 20 1629
[14] Toney M F, Howard J N, Richer J, Borges G L, Gordon J G, Melroy O R, Wiseler D G, Yee D, Sorensen L B 1994 Nature 368 444
[15] Huisman W J, Peters J F, Zwanenburg M J, de Vries S A, Derry T E, Abernathy D, van der Veen J F 1997 Nature 390 379
[16] Cheng L, Fenter P, Nagy K L, Schlegel M L, Sturchio N C 2001 Phys. Rev. Lett. 87 156103
[17] Kaplan W D, Kauffmann Y 2006 Annu. Rev. Mater. Res. 36 1
[18] Grey F, Feidenhans'l R, Pedersen J S, Nielsen M, Johnson R L 1990 Phys. Rev. B 41 9519
[19] Donnelly S E, Birtcher R C, Allen C W, Morrison I, Furuya K, Song M, Mitsuishi K, Dahmen U 2002 Science 296 507
[20] Kauffmann Y, Oh S H, Koch C T, Hashibon A, Scheu C, Ruhle M, Kaplan W D 2011 Acta Mater. 59 4378
[21] Laird B B, Haymet A D J 1992 Chem. Rev. 92 1819
[22] Broughton J Q, Bonissent A, Abraham F F 1981 J. Chem. Phys. 74 4029
[23] Huitema H E A, Vlot M J, van der Eerden J P 1999 J. Chem. Phys. 111 4714
[24] Jesson B J, Madden P A 2000 J. Chem. Phys. 113 5935
[25] Hoyt J J, Asta M, Karma A 2001 Phys. Rev. Lett. 86 5530
[26] Becker C A, Hoyt J J, Buta D, Asta M 2007 Phys. Rev. E 75 061610
[27] Palafox-Hernandez J P, Laird B B, Asta M 2011 Acta Mater. 59 3137
[28] Gersermans P, Gorse D, Pontikis V 2000 J. Chem. Phys. 113 6382
[29] Hashibon A, Adler J, Finnis M W, Kaplan W D 2002 Comp. Mater. Sci. 24 443
[30] Zhang X, Rice S A 2005 J. Chem. Phys. 123 104703
[31] Davidchack R L, Laird B B 1999 Mol. Phys. 97 833
[32] Davidchack R L, Laird B B 1996 Phys. Rev. E 54 R5905
[33] Sibug-Aga R, Laird B B 2002 J. Chem. Phys. 116 3410
[34] Sibug-Aga R, Laird B B 2002 Phys. Rev. B 66 144106
[35] Becker C A, Asta M, Hoyt J J, Foiles S M 2006 J. Chem. Phys. 124 164708
[36] Becker C A, Olmsted D L, Asta M, Hoyt J J, Foiles S M 2009 Phys. Rev. B 79 054109
[37] Ramalingam H, Asta M, van de Walle A, Hoyt J J 2002 Interface Sci. 10 149
[38] Henager C, Morris J R 2009 Phys. Rev. B 80 245309
[39] Vlot M J, van Miltenburg J C, Oonk H A J 1997 J. Chem. Phys. 107 10102
[40] Plimpton S J 1995 J. Comput. Phys. 117 1
[41] Gao Y F, Yang Y, Sun D Y, Asta M, Hoyt J J 2010 J. Cryst. Growth 312 3238
[42] Buta D, Asta M, Hoyt J J 2008 Phys. Rev. E 78 031605
[43] Sun D Y, Asta M, Hoyt J J 2004 Phys. Rev. B 69 174103
[44] Ashcroft N W, Mermin D N 1976 Solid State Physics (Toronto: Thomson Learning)
[45] Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759
[46] Yang Y, Olmsted D L, Asta M, Laird B B 2012 Acta Mater. 60 4960
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[1] Liu X Y, Boek E S, Briels W J, Bennema P 1995 Nature 374 342
[2] Oxtoby D W 1990 Nature 347 725
[3] Vlieg E 2002 Surf. Sci. 500 458
[4] Spaepen F 1975 Acta Metal. 23 729
[5] Ladd A J C, Woodcock L V 1978 J. Phys. C 11 3565
[6] Mori A, Manabe R, Nishioka K 1995 Phys. Rev. E 51 R3831
[7] Davidchack R L, Laird B B 1998 J. Chem. Phys. 108 9452
[8] de Vries S A, Goedtkindt P, Steadman P, Vlieg E 1999 Phys. Rev. B 59 13301
[9] Reedijk M F, Arsic J, de Theije F K, McBride M T, Peters K F, Vlieg E 2001 Phys. Rev. B 64 033403
[10] Reedijk M F, Arsic J, Hollander F F A, de Vries S A, Vlieg E 2003 Phys. Rev. Lett. 90 066103
[11] Arsic J, Kaminski D, Poodt P, Vlieg E 2004 Phys. Rev. B 69 245406
[12] Oh S H, Kauffmann Y, Scheu C, Kaplan W D, Ruhle M 2005 Science 310 661
[13] Saka H, Sasaki K, Tsukimoto S, Arai S 2005 J. Mater. Res. 20 1629
[14] Toney M F, Howard J N, Richer J, Borges G L, Gordon J G, Melroy O R, Wiseler D G, Yee D, Sorensen L B 1994 Nature 368 444
[15] Huisman W J, Peters J F, Zwanenburg M J, de Vries S A, Derry T E, Abernathy D, van der Veen J F 1997 Nature 390 379
[16] Cheng L, Fenter P, Nagy K L, Schlegel M L, Sturchio N C 2001 Phys. Rev. Lett. 87 156103
[17] Kaplan W D, Kauffmann Y 2006 Annu. Rev. Mater. Res. 36 1
[18] Grey F, Feidenhans'l R, Pedersen J S, Nielsen M, Johnson R L 1990 Phys. Rev. B 41 9519
[19] Donnelly S E, Birtcher R C, Allen C W, Morrison I, Furuya K, Song M, Mitsuishi K, Dahmen U 2002 Science 296 507
[20] Kauffmann Y, Oh S H, Koch C T, Hashibon A, Scheu C, Ruhle M, Kaplan W D 2011 Acta Mater. 59 4378
[21] Laird B B, Haymet A D J 1992 Chem. Rev. 92 1819
[22] Broughton J Q, Bonissent A, Abraham F F 1981 J. Chem. Phys. 74 4029
[23] Huitema H E A, Vlot M J, van der Eerden J P 1999 J. Chem. Phys. 111 4714
[24] Jesson B J, Madden P A 2000 J. Chem. Phys. 113 5935
[25] Hoyt J J, Asta M, Karma A 2001 Phys. Rev. Lett. 86 5530
[26] Becker C A, Hoyt J J, Buta D, Asta M 2007 Phys. Rev. E 75 061610
[27] Palafox-Hernandez J P, Laird B B, Asta M 2011 Acta Mater. 59 3137
[28] Gersermans P, Gorse D, Pontikis V 2000 J. Chem. Phys. 113 6382
[29] Hashibon A, Adler J, Finnis M W, Kaplan W D 2002 Comp. Mater. Sci. 24 443
[30] Zhang X, Rice S A 2005 J. Chem. Phys. 123 104703
[31] Davidchack R L, Laird B B 1999 Mol. Phys. 97 833
[32] Davidchack R L, Laird B B 1996 Phys. Rev. E 54 R5905
[33] Sibug-Aga R, Laird B B 2002 J. Chem. Phys. 116 3410
[34] Sibug-Aga R, Laird B B 2002 Phys. Rev. B 66 144106
[35] Becker C A, Asta M, Hoyt J J, Foiles S M 2006 J. Chem. Phys. 124 164708
[36] Becker C A, Olmsted D L, Asta M, Hoyt J J, Foiles S M 2009 Phys. Rev. B 79 054109
[37] Ramalingam H, Asta M, van de Walle A, Hoyt J J 2002 Interface Sci. 10 149
[38] Henager C, Morris J R 2009 Phys. Rev. B 80 245309
[39] Vlot M J, van Miltenburg J C, Oonk H A J 1997 J. Chem. Phys. 107 10102
[40] Plimpton S J 1995 J. Comput. Phys. 117 1
[41] Gao Y F, Yang Y, Sun D Y, Asta M, Hoyt J J 2010 J. Cryst. Growth 312 3238
[42] Buta D, Asta M, Hoyt J J 2008 Phys. Rev. E 78 031605
[43] Sun D Y, Asta M, Hoyt J J 2004 Phys. Rev. B 69 174103
[44] Ashcroft N W, Mermin D N 1976 Solid State Physics (Toronto: Thomson Learning)
[45] Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759
[46] Yang Y, Olmsted D L, Asta M, Laird B B 2012 Acta Mater. 60 4960
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