MGPT multi-ion potentials: Mo5.2 (Mo, version 5.2)

Author: John A. Moriarty

Potential data files: Mo5.2.mgpt.parmin Mo5.2.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     132.396       3.16176       8.120       0.794
       1.070       1.225     128.752       3.13248       8.350       0.816
       1.060       1.191     125.176       3.10321       8.589       0.840
       1.050       1.158     121.666       3.07393       8.837       0.864
       1.040       1.125     118.223       3.04465       9.094       0.889
       1.030       1.093     114.846       3.01538       9.361       0.915
       1.020       1.061     111.533       2.98610       9.639       0.942
       1.010       1.030     108.285       2.95683       9.929       0.971
       1.000       1.000     105.100       2.92755      10.229       1.000
       0.990       0.970     101.978       2.89828      10.543       1.031
       0.980       0.941      98.919       2.86900      10.869       1.062
       0.970       0.913      95.922       2.83973      11.208       1.096
       0.960       0.885      92.986       2.81045      11.562       1.130
       0.950       0.857      90.110       2.78117      11.931       1.166
       0.940       0.831      87.294       2.75190      12.316       1.204
       0.930       0.804      84.538       2.72262      12.718       1.243
       0.920       0.779      81.840       2.69335      13.137       1.284
       0.910       0.754      79.200       2.66407      13.575       1.327
       0.900       0.729      76.618       2.63480      14.032       1.372
       0.890       0.705      74.092       2.60552      14.510       1.419
       0.880       0.681      71.623       2.57625      15.011       1.467
       0.870       0.659      69.209       2.54697      15.534       1.519
       0.860       0.636      66.849       2.51770      16.083       1.572
       0.850       0.614      64.545       2.48842      16.657       1.628
       0.840       0.593      62.293       2.45914      17.259       1.687

Corresponding T = 0 bcc pressure range: -37 GPa to 418 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 Mo5.2 potentials:

  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).

  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.