Ta4.mgpt.README

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.