1MGPT multi-ion potentials: V6.1 (V, version 6.1) 2 3Author: John A. Moriarty 4 5Potential data files: V6.1.mgpt.parmin V6.1.mgpt.potin 6 7Volume mesh for potential data, with x = (vol/vol0)**(1/3): 8 9 10 x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0 11 12 1.080 1.260 117.443 3.03794 4.861 0.794 13 1.070 1.225 114.211 3.00981 4.998 0.816 14 1.060 1.191 111.038 2.98168 5.141 0.840 15 1.050 1.158 107.925 2.95355 5.289 0.864 16 1.040 1.125 104.871 2.92543 5.443 0.889 17 1.030 1.093 101.875 2.89730 5.604 0.915 18 1.020 1.061 98.936 2.86917 5.770 0.942 19 1.010 1.030 96.055 2.84104 5.943 0.971 20 1.000 1.000 93.230 2.81291 6.123 1.000 21 0.990 0.970 90.461 2.78478 6.311 1.031 22 0.980 0.941 87.747 2.75665 6.506 1.062 23 0.970 0.913 85.089 2.72852 6.709 1.096 24 0.960 0.885 82.484 2.70039 6.921 1.130 25 0.950 0.857 79.933 2.67226 7.142 1.166 26 0.940 0.831 77.435 2.64413 7.372 1.204 27 0.930 0.804 74.990 2.61601 7.612 1.243 28 0.920 0.779 72.597 2.58788 7.863 1.284 29 0.910 0.754 70.255 2.55975 8.126 1.327 30 0.900 0.729 67.965 2.53162 8.399 1.372 31 0.890 0.705 65.724 2.50349 8.686 1.419 32 0.880 0.681 63.534 2.47536 8.985 1.467 33 0.870 0.659 61.392 2.44723 9.299 1.519 34 0.860 0.636 59.300 2.41910 9.627 1.572 35 0.850 0.614 57.255 2.39097 9.971 1.628 36 0.840 0.593 55.258 2.36284 10.331 1.687 37 38Corresponding T = 0 bcc pressure range: -23 GPa to 233 GPa 39 40 41General references to MGPT potentials: 42 43 J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994). 44 45 J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel, 46 P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006). 47 48 49Specific references to V6.1 potentials: 50 51 J. A. Moriarty, J. N. Glosli, R. Q. Hood, J. E. Klepeis, D. A. Orlikowski, P. Soderlind, 52 and L. H. Yang, in TMS Annual Meeting Supplemental Proceedings Volume I: Materials 53 Processing and Properties (TMS, Warrendale, PA, 2008), p. 313. 54 55 L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by 56 J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1. 57