Homec4science
Diffusion lammps (master) Browse

lammps/potentials/Ta4.mgpt.README
5d38cbbce9c6master

Last Change
Raw File

Ta4.mgpt.README
View Options

MGPT multi-ion potentials: Ta4 (Ta, version 4)
Author: John A. Moriarty
Potential data files: Ta4.mgpt.parmin Ta4.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
1.060 1.191 144.828 3.25777 14.001 0.840
1.040 1.125 136.783 3.19631 14.824 0.889
1.020 1.061 129.043 3.13484 15.714 0.942
1.000 1.000 121.600 3.07337 16.675 1.000
0.980 0.941 114.449 3.01190 17.717 1.062
0.960 0.885 107.584 2.95044 18.848 1.130
0.940 0.831 100.999 2.88897 20.077 1.204
0.920 0.779 94.688 2.82750 21.415 1.284
0.900 0.729 88.646 2.76603 22.874 1.372
0.880 0.681 82.867 2.70457 24.470 1.467
0.860 0.636 77.344 2.64310 26.217 1.572
0.840 0.593 72.073 2.58163 28.134 1.687
0.820 0.551 67.046 2.52016 30.244 1.814
0.800 0.512 62.259 2.45870 32.569 1.953
0.780 0.475 57.706 2.39723 35.139 2.107
0.760 0.439 53.379 2.33576 37.987 2.278
Corresponding T = 0 bcc pressure range: -29 GPa to 780 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 Ta4 potentials:
J. A. Moriarty, J. F. Belak, R. E. Rudd, P. Soderlind, F. H. Streitz, and L. H. Yang,
J. Phys.: Condens. Matter 14, 2825 (2002).
L. H. Yang, P. Soderlind, and J. A. Moriarty, Philos. Mag. A 81, 1355 (2001).
L. H. Yang, M. Tang, and J. A. Moriarty, in Dislocations in Solids, Vol. 16, edited by
J. P. Hirth and L. Kubin (Elsevier, Amsterdam, 2010), p. 1.
c4science · Help