Diffusion activation energy versus the favourable energy in two-order-parameter model：A molecular dynamics study of liquid Al

doi:10.1088/1674-1056/19/8/086104

Abstract In the present work, we find that both diffusion activation energy E_a(D) and E_a(S^ex) increase linearly with pressure and have the same slope (0.022±0.001 eV/GPa) for liquid Al. The temperature and pressure dependence of excess entropy is well fitted by the expression -S^ex(T,P)/k_B=a(P)+b(P)T+c(P)exp(E_f/k_BT), which together with the small ratio of E_f/k_BT leads to the relationship of excess entropy to temperature and pressure, i.e. S^ex$\simeq$-cE_f/T, where c is about 12 and E_f (=Δ E - PΔV) is the favourable energy. Therefore, there exists a simple relation between E_a(S^ex) and E_f, i.e. E_a(S^ex₎$\simeq$cE_f.

Keywords: activation energy favourable energy molecular dynamics simulation

Received: 04 January 2010
Revised: 02 February 2010
Accepted manuscript online:

PACS:	61.25.Mv	(Liquid metals and alloys)
	61.20.Ja	(Computer simulation of liquid structure)
	65.20.-w	(Thermal properties of liquids)
	66.10.C-	(Diffusion and thermal diffusion)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10674135, 10874182 and 50803066), the Foundation of the Education Committee of Anhui Province, China (Grant Nos. KJ2010A031 and KJ2010A012), and the Funds from the Centre of Computational Science, Hefei Institutes of Physical Sciences.

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Li Yi-De(李宜德), Hao Qing-Hai(郝清海), Cao Qi-Long(曹启龙), and Liu Chang-Song(刘长松) Diffusion activation energy versus the favourable energy in two-order-parameter model：A molecular dynamics study of liquid Al 2010 Chin. Phys. B 19 086104

[1]	Rosenfeld Y 1977 Phys. Rev. A 15 2545
[2]	Rosenfeld Y 1999 J. Phys.: Condens. Matter 11 5415
[3]	Rosenfeld Y 2000 Phys. Rev. E 62 7524
[4]	Dzugutov M 1996 Nature 137 381
[5]	Mittal J, Errington J R and Truskett T M 2006 Phys. Rev. Lett. 96 177804
[6]	Mittal J, Errington J R and Truskett T M 2006 J. Chem. Phys. 125 076102
[7]	Errington J R, Truskett T M and Mittal J 2006 J. Chem. Phys. 125 244502
[8]	Nettleton R E and Green M S 1958 J. Chem. Phys. 29 1365
[9]	Mountain R D and Raveche H 1971 J. Chem. Phys. 35 2250
[10]	Baranyai A and Evans D J 1989 Phys. Rev. A 40 3817
[11]	Hoyt J J, Asta M and Sadigh B 2000 Phys. Rev. Lett. 85 594
[12]	Samanta A, Ali S M and Ghosh S K 2001 Phys. Rev. Lett. 87 245901
[13]	Samanta A, Ali S M and Ghosh S K 2004 Phys. Rev. Lett. 92 145901
[14]	Samanta A, Ali S M and Ghosh S K 2005 J. Chem. Phys. 123 084505
[15]	Li G X, Liu C S and Zhu Z G 2005 Phys. Rev. B 71 094209
[16]	Young T and Andersen H C 2005 J. Phys. Chem. B 109 2985
[17]	Sharma R, Chakraborty S N and Chakravarty C 2006 J. Chem. Phys. 125 204501
[18]	Sharma M and Yashonath S 2008 J. Chem. Phys. 129 144103
[19]	Hoover W G 1986 Molecular Dynamics: Lecture Notes in Physics (Berlin: Springer-Verlag)
[20]	Bisquert J, Henn F and Giuntini J C 2005 J. Chem. Phys. 122 094507
[21]	Grabowski C A and Mukhopadhyay A 2007 J. Chem. Phys. 127 171101
[22]	Egelstaff P A 1992 An Introduction to The Liquid State (Oxford: Clarendon Press)
[23]	Li Y D, Hao Q H, Cao Q L and Liu C S 2008 Phys. Rev. B 78 174202
[24]	Tanaka H 1998 Phys. Rev. Lett. 80 5750
[25]	Hou Z Y, Liu L X, Liu R S and Tian Z A 2009 Acta Phys. Sin. 50 4817 (in Chinese)
[26]	Hou Z Y, Lin Y, Liu Q H, Liu R S, Tian Z A and Zhou L L 2008 Acta Phys. Sin. 57 3653 (in Chinese)
[27]	Bian X F, Li H, Song X G, Zhang J and Zhang J X 2009 Chin. Phys. B 18 4949
[28]	Ercolessi F and Adams J B 1994 Europhys. Lett. 26 592
[29]	Sun D Y and Gong X G 1998 Phys. Rev. B 57 4730
[30]	Fang Q F and Wang R 2000 Phys. Rev. B 62 9317
[31]	Liu C S, Zhu Z G, Xia J and Sun D Y 2001 J. Phys.: Condens. Matter 13 1873
[32]	Li G X, Liang Y F, Zhu Z G and Liu C S 2003 J. Phys.: Condens. Matter 15 2259
[33]	Forsblom M, Sandberg N and Grimvall G 2004 Phys. Rev. B 69 165106
[34]	Forsblom M and Grimvall G 2005 Phys. Rev. B 72 132204
[35]	Abaraham F F 1980 J. Chem. Phys. 72 359
[36]	Iida T and Guthrie R I L 1988 The Physical Properties of Liquid Metals (Oxford: Clarendon Press)
[37]	Steinhardt P J, Nelson D R and Ronchetti M 1983 Phys. Rev. B 28 784
[38]	Honeycutt J D and Andersen H C 1987 J. Phys. Chem. 91 4950
[39]	Tanaka H 2000 J. Chem. Phys. 112 799
[40]	Tanaka H 2002 Phys. Rev. B 66 064202
[41]	Qin J, Gu T and Yang L 2009 J. Non-cryst. Solids 355 2333

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Diffusion activation energy versus the favourable energy in two-order-parameter model：A molecular dynamics study of liquid Al

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