forked from lijiext/lammps
58 lines
2.9 KiB
Plaintext
58 lines
2.9 KiB
Plaintext
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MGPT multi-ion potentials: Ta6.8x (Ta, version 6.8x)
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Author: John A. Moriarty
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Potential data files: Ta6.8x.mgpt.parmin Ta6.8x.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 1.260 153.181 3.31924 13.237 0.794
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1.070 1.225 148.965 3.28851 13.612 0.816
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1.060 1.191 144.828 3.25777 14.001 0.840
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1.050 1.158 140.767 3.22704 14.405 0.864
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1.040 1.125 136.783 3.19631 14.824 0.889
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1.030 1.093 132.876 3.16557 15.260 0.915
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1.020 1.061 129.043 3.13484 15.714 0.942
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1.010 1.030 125.285 3.10410 16.185 0.971
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1.000 1.000 121.600 3.07337 16.675 1.000
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0.990 0.970 117.988 3.04264 17.186 1.031
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0.980 0.941 114.449 3.01190 17.717 1.062
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0.970 0.913 110.981 2.98117 18.271 1.096
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0.960 0.885 107.584 2.95044 18.848 1.130
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0.950 0.857 104.257 2.91970 19.449 1.166
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0.940 0.831 100.999 2.88897 20.077 1.204
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0.930 0.804 97.810 2.85824 20.731 1.243
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0.920 0.779 94.688 2.82750 21.415 1.284
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0.910 0.754 91.634 2.79677 22.128 1.327
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0.900 0.729 88.646 2.76603 22.874 1.372
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0.890 0.705 85.724 2.73530 23.654 1.419
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0.880 0.681 82.867 2.70457 24.470 1.467
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0.870 0.659 80.074 2.67383 25.323 1.519
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0.860 0.636 77.344 2.64310 26.217 1.572
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0.850 0.614 74.678 2.61237 27.153 1.628
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0.840 0.593 72.073 2.58163 28.134 1.687
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0.830 0.572 69.529 2.55090 29.164 1.749
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0.820 0.551 67.046 2.52016 30.244 1.814
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0.810 0.531 64.623 2.48943 31.378 1.882
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0.800 0.512 62.259 2.45870 32.569 1.953
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Corresponding T = 0 bcc pressure range: -30 GPa to 422 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 Ta6.8x potentials:
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J. A. Moriarty and J. B. Haskins, Phys. Rev. B 90, 054113 (2014).
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J. B. Haskins, J. A. Moriarty, and R. Q. Hood, Phys. Rev. B 86, 224104 (2012).
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