forked from lijiext/lammps
50 lines
2.3 KiB
Plaintext
50 lines
2.3 KiB
Plaintext
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MGPT multi-ion potentials: Ta4 (Ta, version 4)
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Author: John A. Moriarty
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Potential data files: Ta4.mgpt.parmin Ta4.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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1.060 1.191 144.828 3.25777 14.001 0.840
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1.040 1.125 136.783 3.19631 14.824 0.889
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1.020 1.061 129.043 3.13484 15.714 0.942
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1.000 1.000 121.600 3.07337 16.675 1.000
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0.980 0.941 114.449 3.01190 17.717 1.062
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0.960 0.885 107.584 2.95044 18.848 1.130
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0.940 0.831 100.999 2.88897 20.077 1.204
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0.920 0.779 94.688 2.82750 21.415 1.284
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0.900 0.729 88.646 2.76603 22.874 1.372
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0.880 0.681 82.867 2.70457 24.470 1.467
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0.860 0.636 77.344 2.64310 26.217 1.572
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0.840 0.593 72.073 2.58163 28.134 1.687
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0.820 0.551 67.046 2.52016 30.244 1.814
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0.800 0.512 62.259 2.45870 32.569 1.953
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0.780 0.475 57.706 2.39723 35.139 2.107
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0.760 0.439 53.379 2.33576 37.987 2.278
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Corresponding T = 0 bcc pressure range: -29 GPa to 780 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 Ta4 potentials:
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J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Soderlind, F. H. Streitz, and L. H. Yang,
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J. Phys.: Condens. Matter 14, 2825 (2002).
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L. H. Yang, P. Soderlind, and J. A. Moriarty, Philos. Mag. A 81, 1355 (2001).
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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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