Atomistic comparison of volume-dependent melt properties from four models of aluminum

Modelling and Simulation in Materials Science and Engineering

Volumn 18, Issue 7, 2010, Pages

  Becker, C A ^a   Kramer, M J ^b  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFUSION COEFFICIENTS; EFFECTS OF TEMPERATURE; EMBEDDED-ATOM MODELS; EXPERIMENTAL VALUES; INTERATOMIC POTENTIAL; LIQUID PROPERTIES; MATERIALS RESEARCH; MELT PROPERTIES; MELTING TEMPERATURES; PAIR CORRELATION FUNCTIONS; STRUCTURE FACTORS; THERMODYNAMIC QUANTITIES;

ALUMINUM;

COMPUTER SIMULATION;

EID: 77958066579     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/18/7/074001     Document Type: Article

References (49)

1. Allison J, Backman D and Christodoulou L 2006 JOM 58 25-7
2. Committee on Integrated Computational Materials Engineering, National Research Council 2008 Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security (Washington, DC: National Academies Press)
3. Allison J, Li M, Wolverton C and Su X M 2006 JOM 58 28-35
4. Backman D G, Wei D Y, Whitis D D, Buczek M B, Finnigan P M and Gao D M 2006 JOM 58 36-41
5. Spanos G, Geltmacher A B, Lewis A C, Bingert J F, Mehl M, Papaconstantopoulos D, Mishin Y, Gupta A and Matic P 2007 Mater. Sci. Eng. A 452-453 558-68
6. Morris J R, Dahlborg U and Calvo-Dahlborg M 2007 J. Non-Cryst. Solids 353 3444-53
7. Morris J R, Mendelev M I and Srolovitz D J 2007 J. Non-Cryst. Solids 353 3565-9
8. Mendelev M I, Kramer M J, Becker C A and Asta M 2008 Phil. Mag. 88 1723-50
9. Ercolessi F and Adams J B 1994 Europhys. Lett. 26 583-8
10. Mendelev M I, Schmalian J, Wang C Z, Morris J R and Ho K M 2006 Phys. Rev. B 74 104206
11. Black P J and Cundall J A 1965 Acta Crystallogr. 19 807-14
12. Fessler R R, Kaplow R and Averbach B L 1966 Phys. Rev. 150 34-43
13. Takeda S, Kawakita Y, Inui M, Maruyama K, Tamaki S and Waseda Y 1996 J. Non-Cryst. Solids 205-207 365-9
14. Scopigno T, Balucani U, Ruocco G and Sette F 2000 Phys. Rev. E 63 011210
15. Scopigno T, Balucani U, Ruocco G and Sette F 2002 J. Non-Cryst. Solids 312-314 121-7
16. Iqbal N, van Dijk N H, Verhoeven V W J, Montfrooij W, Hansen T, Katgerman L and Kearley G J 2003 Acta Mater. 51 4497-504
17. Anta J A, Jesson B J and Madden P A 1998 Phys. Rev. B 58 6124-32
18. Alfe D and Gillan M J 1998 Phys. Rev. Lett. 81 5161-4
19. Gonzalez D J, Gonzalez L E, Lopez J M and Stott M J 2001 J. Chem. Phys. 115 2373-6
20. Gonzalez L E, Gonzalez D J and Lopez J M 2001 J. Phys.: Condens. Matter 13 7801-25
21. Gonzalez D J, Gonzalez L E, Lopez J M and Stott M J 2002 J. Non-Cryst. Solids 312-314 110-20
22. Gonzalez D J, Gonzalez L E, Lopez J M and Stott M J 2002 Phys. Rev. B 65 184201
23. Alemany M M G, Gallego L J and Gonzalez D J 2004 Phys. Rev. B 70 134206
24. Voter A F and Chen S P 1987 Characterization of Defects in Materials (Mater. Res. Soc. Symp. Proc. vol 82) (Pittsburgh: Materials Research Society) p 175
25. Foiles S M, Baskes M I and Daw M S 1986 Phys. Rev. B 33 7983-91
26. Oh D J and Johnson R A 1988 J. Mater. Res. 3 471
27. Mishin Y, Farkas D, Mehl M J and Papaconstantopoulos D A 1999 Phys. Rev. B 59 3393
28. Lide D (ed) 2009 CRC Handbook of Chemistry and Physics 89th edn (Boca Raton, FL: CRC Press)
29. NIST Interatomic Potentials Repository http://www.ctcms.nist.gov/ potentials
30. Finnis M W and Sinclair J E 1984 Phil. Mag. A 50 45-55
31. Liu X-Y, Ohotnicky P P, Adams J B, Lane Rohrer C and Hyland R W Jr 1997 Surf. Sci. 373 357-70
32. Liu X-Y, Ercolessi F and Adams J B 2004 Modelling Simul. Mater. Sci. Eng. 12 665-70
33. Li M Z, Wang C Z, Mendelev M I and Ho K M 2008 Phys. Rev. B 77 184202
34. Mei J and Davenport J W 1992 Phys. Rev. B 46 21-5
35. Sturgeon J B and Laird B B 2000 Phys. Rev. B 62 14720
36. Plimpton S J 1995 J. Comput. Phys. 117 1-19 http://lammps.sandia.gov
37. Margulies L, Kramer M J, McCallum R W, Kycia S, Haeffner D R, Lang J C and Goldman A I 1999 Rev. Sci. Instrum. 70 3554-61
38. Hammersley A P, Svensson S O, Hanfland M, Fitch A N and Hausermann D 1996 High Press. Res. 14 235-48
39. Waseda Y and Ohtani M 1974 Static structure of liquid noble and transition-metals by x-ray diffraction Phys. Status Solidi b 62 535-46
40. Egami T and Billinge S J L 2003 Underneath the Bragg Peaks: Structural Analysis of Complex Materials (Amsterdam: Elsevier)
41. Carlsson A E 1990 Beyond pair potentials inelemental transition metals and semiconductors Solid State Physics: Advances in Research and Applications vol 43, ed H Ehrenreich and D Turnbull (New York: Academic) p 1
42. Mishin Y 2005 Inter atomic potentials for metals Handbook of Materials Modeling ed S Yip (Dordrecht: Springer) pp 459-78 chapter 2.2
43. Assael M J et al 2006 J. Phys. Chem. Ref. Data 35 285-300
44. Sarou-Kanian V, Millot F and Rifflet J C 2003 Int. J. Thermophys. 24 277-86
45. Allen M P and Tildesley D J 1999 Computer Simulation of Liquids (Oxford: Clarendon)
46. Waseda Y 1980 The Structure of Non-Crystalline Materials: Liquids and Amorphous Solids (New York: McGraw-Hill)
47. Mokshin A V, Yulmetyev R M, Khusnutdinov R M and Hanggi P 2006 J. Exp. Theor. Phys. 103 841-9
48. Newman M E J and Barkema G T 1999 Monte Carlo Methods in Statistical Physics (Oxford: Clarendon)
49. R Development Core Team 2009 R: A Language and Environment for Statistical Computing (Vienna: R Foundation for Statistical Computing) ISBN 3-900051-07-0