Assessment of isobaric-isothermal (NPT) simulations for finite systems

Computational Materials Science

Volumn 37, Issue 4, 2006, Pages 526-536

  Baltazar, S E ^a   Romero, A H ^b   Rodriguez Lopez J L ^a   Terrones, H ^a   Martonak R ^c  

^a INSTITUTO POTOSINO DE INVESTIGACIÓN CIENTÍFICA Y TECNOLÓGICA   (Mexico)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

^c ETH ZURICH   (Switzerland)

Author keywords

Finite systems; High pressures; Molecular dynamics; Volume

Indexed keywords

CARBON INORGANIC COMPOUNDS; COMPUTER SIMULATION; HIGH PRESSURE EFFECTS; LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; THERMAL VARIABLES MEASUREMENT; VOLUME MEASUREMENT;

CONJUGATE THERMODYNAMICAL VARIABLES; FINITE SYSTEMS; ISOBARIC ISOTHERMAL (NPT); PRESSURE RESERVOIRS;

ISOTHERMS;

EID: 33748757645     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.12.028     Document Type: Article

References (48)

1. Andersen H.C. J. Chem. Phys. 72 (1980) 2384
2. Parrinello M., and Rahman A. Phys. Rev. Lett. 45 (1980) 1196
3. Parrinello M., and Rahman A. J. Appl. Phys. 52 (1981) 7182
4. Nosé S., and Klein M.L. Mol. Phys. 50 (1983) 1055
5. Tuckerman M.E., Liu Y., Ciccotti G., and Martyna G.J. J. Chem. Phys. 115 (2001) 1678
6. Focher P., et al. Europhys. Lett. 26 (1994) 345
7. Serra S., Chiarotti G., Scandolo S., and Tosatti E. Phys. Rev. Lett. 80 (1998) 5160
8. Laio A., Bernard S., Chiarotti G.L., Scandolo S., and Tosatti E. Science 287 (2000) 1027
9. Cavazzoni C., Chiarotti G.L., Scandolo S., Tosatti E., Bernasconi M., and Parrinello M. Science 283 (1999) 44
10. Ancilotto F., Chiarotti G.L., Scandolo S., and Tosatti E. Science 275 (1997) 1288
11. Bernard S., Chiarotti G.L., Scandolo S., and Tosatti E. Phys. Rev. Lett. 81 (1998) 2092
12. Bernasconi M., Chiarotti G.L., Focher P., Parrinello M., and Tosatti E. Phys. Rev. Lett. 78 (1997) 2008
13. Scandolo S., Bernasconi M., Chiarotti G.L., Focher P., and Tosatti E. Phys. Rev. Lett. 74 (1995) 4015
14. See for example many papers in the volume, J. Phys.: Condens. Matter 16, (2004).
15. Martoňák R., Molteni C., and Parrinello M. Phys. Rev. Lett. 84 (2000) 682
16. Martoňák R., Molteni C., and Parrinello M. Comp. Mater. Sci. 20 (2001) 293
17. Kohanoff J., Caro A., and Finnis M.W. Chem. Phys. Chem. 6 (2005) 1848
18. Corti D.S. Phys. Rev. E 64 (2001) 016128
19. Martoňák R., Colombo L., Molteni C., and Parrinello M. J. Chem. Phys. 117 (2002) 11329
20. Molteni C., Martoňák R., and Parrinello M. J. Chem. Phys. 114 (2001) 5358
21. Kodiyalam S., et al. Phys. Rev. Lett. 86 (2001) 55
22. Morgan B.J., and Madden P.A. Nano Lett. 4 (2004) 1581
23. Calvo F., and Doye J.P.K. Phys. Rev. B 69 (2004) 125414
24. Cococcioni M., Mauri F., Ceder G., and Marzari N. Phys. Rev. Lett. 94 (2005) 145501
25. Sun D.Y., and Gong X.G. J. Phys.: Condens. Matter 14 (2002) L487
26. Landau A.I. J. Chem. Phys. 117 (2002) 8607
27. Cheng H.-P., Li X., Whetten R.L., and Berry R.S. Phys. Rev. A 46 (1992) 791
28. Sun D.Y., and Gong X.G. Phys. Rev. B 57 (1998) 4730
29. Barber C.B., Dobkin D.P., and Huhdanpaa H. ACM Trans. Math. Soft. 22 (1996) 469
30. S.E. Baltazar, A.H. Romero, J.L. Rodríguez-López, R. Martoňák, Finite SWCNTs under hydrostatic pressure, in press.
31. Tersoff J. Phys. Rev. Lett. 56 (1986) 632
32. Brenner D. Phys. Rev. B 42 (1990) 9458
33. Yamaguchi Y., and Maruyama S. Chem. Phys. Lett. 286 (1998) 336
34. Ghiringhelli L.M., Los J.H., Meijer E.J., Fasolino A., and Frenkel D. Phys. Rev. B 69 (2004) 100101
35. Woo S.J., et al. Phys. Lett. A 162 (1992) 501
36. Tang J., et al. Phys. Rev. Lett. 85 (2000) 1887
37. Kelly B.T. Physics of Graphite (1981), Applied Science Publishers, Ltd, London and New Jersey
38. Kittel C. Introduction to Solids State Physics. seventh ed. (1996), Wiley, New York
39. Heiman A., et al. J. Appl. Phys. 89 (2001) 2622
40. Gouzman I., et al. Appl. Phys. Lett 72 (1998) 2517
41. Dolmatov V. Russian Chem. Rev. 70 (2001) 607
42. Qin L.C., Zhou D., Krauss A.R., and Gruen D.M. NanoStruct. Mater. 10 (1998) 649
43. Banhart F. J. App. Phys. 81 (1997) 3440
44. Banhart F., and Ajayan P.M. Nature 382 (1996) 433
45. Clark S.J., Crain J., and Ackland G.J. Phys. Rev. B 55 (1997) 14059
46. Occelli F., Loubeyre P., and Letoullec R. Nature Mater. 2 (2003) 151
47. Clarke R., and Uher C. Adv. Phys. 33 (1984) 469
48. Angus J.C., and Hayman C.C. Science 241 (1988) 913