Quantum simulation of materials at micron scales and beyond

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 5, 2008, Pages

  Peng, Qing ^a   Zhang, Xu ^a   Hung, Linda ^b   Carter, Emily A ^c   Lu, Gang ^a,b  

^a CALIFORNIA STATE UNIVERSITY   (United States)

^b PRINCETON UNIVERSITY   (United States)

^c Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50549092624     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.054118     Document Type: Article

References (57)

1. E. B. Tadmor, M. Ortiz, and R. Phillips, Philos. Mag. A PMAADG 0141-8610 10.1080/01418619608243000 73, 1529 (1996).
2. V. B. Shenoy, R. Miller, E. B. Tadmor, D. Rodney, R. Phillips, and M. Ortiz, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/S0022-5096(98)00051-9 47, 611 (1999).
3. G. Lu and E. Kaxiras, in Handbook of Theoretical and Computational Nanotechnology, edited by, M. Rieth, and, W. Schmmers, (American Scientific, Stevenson Ranch, CA, 2004), Chap..
4. O. C. Zienkiewicz and R. L. Taylor, The Finite Element Method: The Basis (Butterworth, Oxford, 2000), Vol. 1, p. 23.
5. X. Zhang and G. Lu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76. 245111 76, 245111 (2007).
6. Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by, S. D. Schwartz, (Kluwer, Dordrecht, 2000), Chap..
7. S. C. Watson and E. A. Carter, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(00)00064-3 128, 67 (2000).
8. V. Lignères and E. A. Carter, in Handbook of Materials Modeling, edited by, S. Yip, (Springer, Dordrecht, The Netherlands), pp. 137-148.
9. L. W. Wang and M. P. Teter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13196 45, 13196 (1992).
10. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999).
11. P. Garcia-Gonzalez, J. E. Alvarellos, and E. Chacon, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.9509 53, 9509 (1996).
12. L. Hung and E. A. Carter (unpublished).
13. L. H. Thomas, Proc. Cambridge Philos. Soc. 23, 542 (1926). 0008-1981
14. E. Fermi, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01351576 48, 73 (1928).
15. C. F. V. Weizsäcker, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01337700 96, 431 (1935).
16. J. Lindhard, K. Dan. Vidensk. Selsk. Mat. Fys. Medd. KDVSAK 0023-3323 28, 8 (1954).
17. Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.089903 64, 089903 (E) (2001).
18. L. Goodwin, R. J. Needs, and V. Heine, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/2/2/011 2, 351 (1990).
19. R. L. Hayes, G. Ho, M. Ortiz, and E. A. Carter, Philos. Mag. PMHABF 1478-6435 10.1080/14786430500525829 86, 2343 (2006).
20. R. L. Hayes, M. Fago, M. Ortiz, and E. A. Carter, Multiscale Model. Simul. MMSUBT 1540-3459 10.1137/040615869 4, 359 (2005).
21. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
22. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
23. J. C. Slater, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.81.385 81, 385 (1951).
24. P. P. Ewald, Ann. Phys. ANPYA2 0003-3804 10.1002/andp.19213690304 64, 253 (1921).
25. A. Y. Toukmaji and J. A. Board, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/0010-4655(96)00016-1 95, 73 (1996).
26. N. Karasawa and W. A. Goddard III, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100358a012 93, 7320 (1989).
27. H. Lin and D. G. Truhlar, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0143-z 117, 185 (2007).
28. T. Mordasini and W. Thiel, Chimia 52, 288 (1998). 0009-4293
29. T. K. Woo P. M. Margl, L. Deng, L. Cavallo, and T. Ziegler, ACS Symp. Ser. ACSMC8 0097-6156 721, 173 (1999).
30. P. Sherwood, in Modern Methods and Algorithms of Quantum Chemistry, edited by, J. Grotendorst, (NIC, Princeton, 2000), Vol. 3, p. 285.
31. J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.53.091301.150114 53, 467 (2002).
32. N. Choly, G. Lu, W. E, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.094101 71, 094101 (2005).
33. G. S. Smith, E. B. Tadmor, N. Bernstein, and E. Kaxiras, Acta Mater. ACMAFD 1359-6454 10.1016/S1359-6454(01)00267-1 49, 4089 (2001).
34. E. B. Tadmor, G. S. Smith, N. Bernstein, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.235 59, 235 (1999).
35. E. B. Tadmor, U. V. Waghmare, G. S. Smith, and E. Kaxiras, Acta Mater. ACMAFD 1359-6454 10.1016/S1359-6454(02)00127-1 50, 2989 (2002).
36. G. Lu, E. B. Tadmor, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.024108 73, 024108 (2006).
37. Q. Peng, E. B. Tadmor, and G. Lu (unpublished).
38. V. Gavini, K. Bhattacharya, and M. Ortiz, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/j.jmps.2007.01.012 55, 697 (2007).
39. C. J. García-Cervera, W. Ren, J. Lu, and W. E., Comm. Comp. Phys. ZZZZZZ 1815-2406 4, 1025 (2008).
40. W. D. Nix, Metall. Trans. A MTTABN 0360-2133 10.1007/BF02666659 20, 2217 (1989).
41. A. C. Fischer-Cripps, Nanoindentation, 2nd ed. (Springer-Verlag, New York, 2004), p. 1.
42. T. Zhu, J. Li, J. Van Vliet, S. Ogata, S. Yip, and S. Suresh, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/j.jmps.2003.07.006 52, 691 (2004).
43. T. F. Page, W. C. Oliver, and C. J. McHargue, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.1992.0450 7, 450 (1992).
44. W. C. Oliver and G. M. Pharr, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.1992.1564 7, 1564 (1992).
45. W. W. Gerberich, J. C. Nelson, E. T. Lilleodden, P. Anderson, and J. T. Wyrobek, Acta Mater. ACMAFD 1359-6454 10.1016/1359-6454(96)00010-9 44, 3585 (1996).
46. S. G. Corcoran, R. J. Colton, E. T. Lilleodden, and W. W. Gerberich, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.R16057 55, R16057 (1997).
47. S. Suresh, T. G. Nieh, and B. W. Choi, Scr. Mater. SCMAF7 1359-6462 10.1016/S1359-6462(99)00245-6 41, 951 (1999).
48. A. Gouldstone, H. J. Koh, K. Y. Zeng, A. E. Giannakopoulos, and S. Suresh, Acta Mater. ACMAFD 1359-6454 10.1016/S1359-6454(00)00009-4 48, 2277 (2000).
49. A. Gouldstone, K. J. Van Vliet, and S. Suresh, Nature (London) NATUAS 0028-0836 10.1038/35079687 411, 656 (2001).
50. C. L. Kelchner, S. J. Plimpton, and J. C. Hamilton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.58.11085 58, 11085 (1998).
51. J. A. Zimmerman, C. L. Kelchner, P. A. Klein, J. C. Hamilton, and S. M. Foiles, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.165507 87, 165507 (2001).
52. V. B. Shenoy, R. Phillips, and E. B. Tadmor, J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/S0022-5096(99)00055-1 48, 649 (2000).
53. J. Knap and M. Ortiz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.226102 90, 226102 (2003).
54. E. B. Tadmor, R. Miller, and R. Phillips, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.1999.0300 14, 2233 (1999).
55. F. Ercolessi and J. B. Adams, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/26/8/005 26, 583 (1994).
56. A. Gouldstone, N. Chollacoop, M. Dao, J. Li, A. M. Minor, and Y. Shen, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2006.08.044 55, 4015 (2007).
57. Using the same sample size as in Ref., we found ΔP=9.02 N/m, which is very close to the value reported in Ref..