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lammps/potentials/Mo5.2.mgpt.README
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MGPT multi-ion potentials: Mo5.2 (Mo, version 5.2)
Author: John A. Moriarty
Potential data files: Mo5.2.mgpt.parmin Mo5.2.mgpt.potin
Volume mesh for potential data, with x = (vol/vol0)**(1/3):
x vol/vol0 vol(au) rws(au) dens(g/cc) dens/dens0
1.080 1.260 132.396 3.16176 8.120 0.794
1.070 1.225 128.752 3.13248 8.350 0.816
1.060 1.191 125.176 3.10321 8.589 0.840
1.050 1.158 121.666 3.07393 8.837 0.864
1.040 1.125 118.223 3.04465 9.094 0.889
1.030 1.093 114.846 3.01538 9.361 0.915
1.020 1.061 111.533 2.98610 9.639 0.942
1.010 1.030 108.285 2.95683 9.929 0.971
1.000 1.000 105.100 2.92755 10.229 1.000
0.990 0.970 101.978 2.89828 10.543 1.031
0.980 0.941 98.919 2.86900 10.869 1.062
0.970 0.913 95.922 2.83973 11.208 1.096
0.960 0.885 92.986 2.81045 11.562 1.130
0.950 0.857 90.110 2.78117 11.931 1.166
0.940 0.831 87.294 2.75190 12.316 1.204
0.930 0.804 84.538 2.72262 12.718 1.243
0.920 0.779 81.840 2.69335 13.137 1.284
0.910 0.754 79.200 2.66407 13.575 1.327
0.900 0.729 76.618 2.63480 14.032 1.372
0.890 0.705 74.092 2.60552 14.510 1.419
0.880 0.681 71.623 2.57625 15.011 1.467
0.870 0.659 69.209 2.54697 15.534 1.519
0.860 0.636 66.849 2.51770 16.083 1.572
0.850 0.614 64.545 2.48842 16.657 1.628
0.840 0.593 62.293 2.45914 17.259 1.687
Corresponding T = 0 bcc pressure range: -37 GPa to 418 GPa
General references to MGPT potentials:
J. A. Moriarty, Phys. Rev. B 42, 1609 (1990) and 49, 12431 (1994).
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
Specific references to Mo5.2 potentials:
J. A. Moriarty, L. X. Benedict, J. N. Glosli, R. Q. Hood, D. A. Orlikowski, M. V. Patel,
P. Soderlind, F. H. Streitz, M. Tang, and L. H. Yang, J. Mater. Res. 21, 563 (2006).
L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by
J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1.
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