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