Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/potentials/V6.1.mgpt.README
1dbd52a30cf7lammm-master-deprecated

Last Change
Raw File

V6.1.mgpt.README
View Options

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