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Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

Zhou Hua-Guang Lin Xin Wang Meng Huang Wei-Dong

Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

Zhou Hua-Guang, Lin Xin, Wang Meng, Huang Wei-Dong
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  • The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical undercooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12× 10-7 K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 50971102 and 50901061), the National Basic Research Program of China (Grant No. 2011CB610402), the Programme of Introducing Talents of Discipline to Universities (Grant No. 08040), and the fund of the State Key Laboratory of Solidification Processing in NWPU (Grant No. 02-TZ-2008).
    [1]

    Boettinger W J 2000 Acta Mater. 48 43

    [2]

    Asta M 2009 Acta Mater. 57 941

    [3]

    Turnbull D 1950 J. Appl. Phys. 21 1022

    [4]

    Turnbull D, Cech R E 1950 J. Appl. Phys. 21 804

    [5]

    Guo Y L, Wang J C, Wang Z J, Tang S, Zhou Y H 2012 Acta Phys. Sin. 61 146401 (in Chinese) [郭耀麟, 王锦程, 王志军, 唐赛, 周尧和 2012 物理学报 61 146401]

    [6]

    Chen M W, Wang Z D, Xu J J 2009 Chin. Phys. B 18 1691 (in Chinese) [陈明文, 王自东, 徐鉴君 2009 中国物理 B 18 1691]

    [7]

    Zhou S Q 2007 Chin. Phys. B 16 1167 (in Chinese) [周世琦 2007 中国物理B 16 1167]

    [8]

    Jones D R H 1974 J. Mater. Sci. 9 1

    [9]

    Schaefer R J, Glicksman M E, Ayers J D 1975 Philos. Mag. 32 725

    [10]

    Maraçli N, Keçlioglu K, Arslan B 2003 J. Crystal Growth 247 613

    [11]

    Wen Y H, Zhu T, Cao L X, Wang C Y, 2003 Acta Phys. Sin. 52 2520 (in Chinese) [文玉华, 朱弢, 曹立霞, 王崇愚 2003 物理学报 52 2520]

    [12]

    Zhang C, Lv H F, Zhang Q Y 2002 Acta Phys. Sin. 51 2329 (in Chinese) [张超, 吕海峰, 张庆瑜 2002 物理学报 51 2329]

    [13]

    Chen J, Jing F Q, Zhang J L, Chen D Q 2002 Acta Phys. Sin. 51 2386 (in Chinese) [陈军, 经福谦, 张景琳, 陈栋泉 2002 物理学报 51 2386]

    [14]

    Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759

    [15]

    Davidchack R L, Laird B B 2000 Phys. Rev. Lett. 85 4751

    [16]

    Davidchack R L, Laird B B 2003 J. Chem. Phys. 118 7651

    [17]

    Hoyt J J, Asta M, Karma A 2001 Phys. Rev. Lett. 86 5530

    [18]

    Handel R, Davidchack R L, Anwar J, Brukhno A 2008 Phys. Rev. Lett. 100 036104

    [19]

    Apte P A, Zeng X C 2008 Appl. Phys. Lett. 92 221903

    [20]

    Laird B B, Davidchack R L, Yang Y, Asta M 2009 J. Chem. Phys. 131 114110

    [21]

    Laird B B, Davidchack R L 2010 J. Chem. Phys. 132 204101

    [22]

    Davidchack R L 2010 J. Chem. Phys. 133 234701

    [23]

    Frolov T, Mishin Y 2009 J. Chem. Phys. 131 054702

    [24]

    Morris J R 2002 Phys. Rev. B 66 144104

    [25]

    Morris J R, Lu Z Y, Ye Y Y, Ho K M 2002 Inter. Sci. 10 143

    [26]

    Hoyt J J, Asta M 2002 Phys. Rev. B 65 214106

    [27]

    Sun D Y, Asta M, Hoyt J J 2004 Phys. Rev. B 69 174103

    [28]

    Sun D Y, Asta M, Hoyt J J, Mendelev M I, Srolovitz D J 2004 Phys. Rev. B 69 020102

    [29]

    Hoyt J J, Asta M, Sun D Y 2006 Philos. Mag. 86 3651

    [30]

    Sun D Y, Mendelev M I, Becker C A, Kudin K, Haxhimali T, Asta M, Hoyt J J, Karma A, Srolovitz D J 2006 Phys. Rev. B 73 024116

    [31]

    Asta M, Hoyt J J, Karma A 2002 Phys. Rev. B 66 100101

    [32]

    Potter A A, Hoyt J J 2011 J. Crystal Growth 327 227

    [33]

    Davidchack R L, Morris J R, Laird B B 2006 J. Chem. Phys. 125 094710

    [34]

    Morris J R, Song X 2003 J. Chem. Phys. 119 3920

    [35]

    Bai X M, Li M 2006 J. Chem. Phys. 124 124707

    [36]

    Shibuta Y, Watanabe Y, Suzuki T 2009 Chem. Phys. Lett. 475 264

    [37]

    Watanabe Y, Shibuta Y, Suzuki T 2010 ISIJ Inter. 50 1158

    [38]

    Hashimoto R, Shibuta Y, Suzuki T 2011 ISIJ Inter. 51 1664

    [39]

    Luo S N, Ahrens T J, Çagin T, Strachan A, Goddard W A III 2003 Phys. Rev. B 68 134206

    [40]

    Berendsen H J C, Postma J P M, Gunsteren W F V, Dinola A, Haak J R 1984 J. Chem. Phys. 81 3684

    [41]

    Todorov I T, Smith W 2010 The DL_POLY4.01 user manual (STFC Daresbury Laboratory, Warrington WA44AD Cheshire, UK) p92-163

    [42]

    Kurz W, Fisher D J 1998 Fundamental of Solidification (4th revised edition) (Aedermannsdorf Switzerland: Trans Tech Publication) p21

  • [1]

    Boettinger W J 2000 Acta Mater. 48 43

    [2]

    Asta M 2009 Acta Mater. 57 941

    [3]

    Turnbull D 1950 J. Appl. Phys. 21 1022

    [4]

    Turnbull D, Cech R E 1950 J. Appl. Phys. 21 804

    [5]

    Guo Y L, Wang J C, Wang Z J, Tang S, Zhou Y H 2012 Acta Phys. Sin. 61 146401 (in Chinese) [郭耀麟, 王锦程, 王志军, 唐赛, 周尧和 2012 物理学报 61 146401]

    [6]

    Chen M W, Wang Z D, Xu J J 2009 Chin. Phys. B 18 1691 (in Chinese) [陈明文, 王自东, 徐鉴君 2009 中国物理 B 18 1691]

    [7]

    Zhou S Q 2007 Chin. Phys. B 16 1167 (in Chinese) [周世琦 2007 中国物理B 16 1167]

    [8]

    Jones D R H 1974 J. Mater. Sci. 9 1

    [9]

    Schaefer R J, Glicksman M E, Ayers J D 1975 Philos. Mag. 32 725

    [10]

    Maraçli N, Keçlioglu K, Arslan B 2003 J. Crystal Growth 247 613

    [11]

    Wen Y H, Zhu T, Cao L X, Wang C Y, 2003 Acta Phys. Sin. 52 2520 (in Chinese) [文玉华, 朱弢, 曹立霞, 王崇愚 2003 物理学报 52 2520]

    [12]

    Zhang C, Lv H F, Zhang Q Y 2002 Acta Phys. Sin. 51 2329 (in Chinese) [张超, 吕海峰, 张庆瑜 2002 物理学报 51 2329]

    [13]

    Chen J, Jing F Q, Zhang J L, Chen D Q 2002 Acta Phys. Sin. 51 2386 (in Chinese) [陈军, 经福谦, 张景琳, 陈栋泉 2002 物理学报 51 2386]

    [14]

    Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759

    [15]

    Davidchack R L, Laird B B 2000 Phys. Rev. Lett. 85 4751

    [16]

    Davidchack R L, Laird B B 2003 J. Chem. Phys. 118 7651

    [17]

    Hoyt J J, Asta M, Karma A 2001 Phys. Rev. Lett. 86 5530

    [18]

    Handel R, Davidchack R L, Anwar J, Brukhno A 2008 Phys. Rev. Lett. 100 036104

    [19]

    Apte P A, Zeng X C 2008 Appl. Phys. Lett. 92 221903

    [20]

    Laird B B, Davidchack R L, Yang Y, Asta M 2009 J. Chem. Phys. 131 114110

    [21]

    Laird B B, Davidchack R L 2010 J. Chem. Phys. 132 204101

    [22]

    Davidchack R L 2010 J. Chem. Phys. 133 234701

    [23]

    Frolov T, Mishin Y 2009 J. Chem. Phys. 131 054702

    [24]

    Morris J R 2002 Phys. Rev. B 66 144104

    [25]

    Morris J R, Lu Z Y, Ye Y Y, Ho K M 2002 Inter. Sci. 10 143

    [26]

    Hoyt J J, Asta M 2002 Phys. Rev. B 65 214106

    [27]

    Sun D Y, Asta M, Hoyt J J 2004 Phys. Rev. B 69 174103

    [28]

    Sun D Y, Asta M, Hoyt J J, Mendelev M I, Srolovitz D J 2004 Phys. Rev. B 69 020102

    [29]

    Hoyt J J, Asta M, Sun D Y 2006 Philos. Mag. 86 3651

    [30]

    Sun D Y, Mendelev M I, Becker C A, Kudin K, Haxhimali T, Asta M, Hoyt J J, Karma A, Srolovitz D J 2006 Phys. Rev. B 73 024116

    [31]

    Asta M, Hoyt J J, Karma A 2002 Phys. Rev. B 66 100101

    [32]

    Potter A A, Hoyt J J 2011 J. Crystal Growth 327 227

    [33]

    Davidchack R L, Morris J R, Laird B B 2006 J. Chem. Phys. 125 094710

    [34]

    Morris J R, Song X 2003 J. Chem. Phys. 119 3920

    [35]

    Bai X M, Li M 2006 J. Chem. Phys. 124 124707

    [36]

    Shibuta Y, Watanabe Y, Suzuki T 2009 Chem. Phys. Lett. 475 264

    [37]

    Watanabe Y, Shibuta Y, Suzuki T 2010 ISIJ Inter. 50 1158

    [38]

    Hashimoto R, Shibuta Y, Suzuki T 2011 ISIJ Inter. 51 1664

    [39]

    Luo S N, Ahrens T J, Çagin T, Strachan A, Goddard W A III 2003 Phys. Rev. B 68 134206

    [40]

    Berendsen H J C, Postma J P M, Gunsteren W F V, Dinola A, Haak J R 1984 J. Chem. Phys. 81 3684

    [41]

    Todorov I T, Smith W 2010 The DL_POLY4.01 user manual (STFC Daresbury Laboratory, Warrington WA44AD Cheshire, UK) p92-163

    [42]

    Kurz W, Fisher D J 1998 Fundamental of Solidification (4th revised edition) (Aedermannsdorf Switzerland: Trans Tech Publication) p21

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  • Received Date:  25 June 2012
  • Accepted Date:  11 September 2012
  • Published Online:  05 March 2013

Calculation of crystal-melt interfacial free energy of Cu by molecular dynamics simulation

  • 1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 50971102 and 50901061), the National Basic Research Program of China (Grant No. 2011CB610402), the Programme of Introducing Talents of Discipline to Universities (Grant No. 08040), and the fund of the State Key Laboratory of Solidification Processing in NWPU (Grant No. 02-TZ-2008).

Abstract: The growing and melting of crystal nuclei in liquid Cu are investigated by molecular dynamics simulation. The critical undercooling is proportional to the reciprocle of the nanoparticle radius. The Gibbs-Thomson coefficient of Cu is 1.12× 10-7 K·m. Then the crystal-melt interfacial free energy of Cu is 0.146 J/m2 estimated from the Gibbs-Thomson coefficient, and the Turnbull coefficient of Cu is 0.416. All the values by simulation are consistent with the experimental results of Turnbull.

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