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.