forked from lijiext/lammps
57 lines
2.9 KiB
Plaintext
57 lines
2.9 KiB
Plaintext
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MGPT multi-ion potentials: V6.1 (V, version 6.1)
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Author: John A. Moriarty
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Potential data files: V6.1.mgpt.parmin V6.1.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 1.260 117.443 3.03794 4.861 0.794
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1.070 1.225 114.211 3.00981 4.998 0.816
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1.060 1.191 111.038 2.98168 5.141 0.840
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1.050 1.158 107.925 2.95355 5.289 0.864
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1.040 1.125 104.871 2.92543 5.443 0.889
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1.030 1.093 101.875 2.89730 5.604 0.915
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1.020 1.061 98.936 2.86917 5.770 0.942
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1.010 1.030 96.055 2.84104 5.943 0.971
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1.000 1.000 93.230 2.81291 6.123 1.000
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0.990 0.970 90.461 2.78478 6.311 1.031
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0.980 0.941 87.747 2.75665 6.506 1.062
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0.970 0.913 85.089 2.72852 6.709 1.096
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0.960 0.885 82.484 2.70039 6.921 1.130
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0.950 0.857 79.933 2.67226 7.142 1.166
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0.940 0.831 77.435 2.64413 7.372 1.204
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0.930 0.804 74.990 2.61601 7.612 1.243
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0.920 0.779 72.597 2.58788 7.863 1.284
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0.910 0.754 70.255 2.55975 8.126 1.327
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0.900 0.729 67.965 2.53162 8.399 1.372
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0.890 0.705 65.724 2.50349 8.686 1.419
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0.880 0.681 63.534 2.47536 8.985 1.467
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0.870 0.659 61.392 2.44723 9.299 1.519
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0.860 0.636 59.300 2.41910 9.627 1.572
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0.850 0.614 57.255 2.39097 9.971 1.628
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0.840 0.593 55.258 2.36284 10.331 1.687
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Corresponding T = 0 bcc pressure range: -23 GPa to 233 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 V6.1 potentials:
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J. A. Moriarty, J. N. Glosli, R. Q. Hood, J. E. Klepeis, D. A. Orlikowski, P. Soderlind,
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and L. H. Yang, in TMS Annual Meeting Supplemental Proceedings Volume I: Materials
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Processing and Properties (TMS, Warrendale, PA, 2008), p. 313.
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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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