Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/examples/USER/mgpt/Ta6.8x.mgpt.README
20f13bf13ddfefficient_neuronet

Last Change
Raw File

Ta6.8x.mgpt.README
View Options

MGPT multi-ion potentials: Ta6.8x (Ta, version 6.8x)
Author: John A. Moriarty
Potential data files: Ta6.8x.mgpt.parmin Ta6.8x.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 1.260 153.181 3.31924 13.237 0.794
1.070 1.225 148.965 3.28851 13.612 0.816
1.060 1.191 144.828 3.25777 14.001 0.840
1.050 1.158 140.767 3.22704 14.405 0.864
1.040 1.125 136.783 3.19631 14.824 0.889
1.030 1.093 132.876 3.16557 15.260 0.915
1.020 1.061 129.043 3.13484 15.714 0.942
1.010 1.030 125.285 3.10410 16.185 0.971
1.000 1.000 121.600 3.07337 16.675 1.000
0.990 0.970 117.988 3.04264 17.186 1.031
0.980 0.941 114.449 3.01190 17.717 1.062
0.970 0.913 110.981 2.98117 18.271 1.096
0.960 0.885 107.584 2.95044 18.848 1.130
0.950 0.857 104.257 2.91970 19.449 1.166
0.940 0.831 100.999 2.88897 20.077 1.204
0.930 0.804 97.810 2.85824 20.731 1.243
0.920 0.779 94.688 2.82750 21.415 1.284
0.910 0.754 91.634 2.79677 22.128 1.327
0.900 0.729 88.646 2.76603 22.874 1.372
0.890 0.705 85.724 2.73530 23.654 1.419
0.880 0.681 82.867 2.70457 24.470 1.467
0.870 0.659 80.074 2.67383 25.323 1.519
0.860 0.636 77.344 2.64310 26.217 1.572
0.850 0.614 74.678 2.61237 27.153 1.628
0.840 0.593 72.073 2.58163 28.134 1.687
0.830 0.572 69.529 2.55090 29.164 1.749
0.820 0.551 67.046 2.52016 30.244 1.814
0.810 0.531 64.623 2.48943 31.378 1.882
0.800 0.512 62.259 2.45870 32.569 1.953
Corresponding T = 0 bcc pressure range: -30 GPa to 422 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 Ta6.8x potentials:
J. A. Moriarty and J. B. Haskins, Phys. Rev. B 90, 054113 (2014).
J. B. Haskins, J. A. Moriarty, and R. Q. Hood, Phys. Rev. B 86, 224104 (2012).
c4science · Help