MGPT multi-ion potentials: Ta6.8x (Ta, version 6.8x)

Author: John A. Moriarty

Potential data files: Ta6.8x.mgpt.parmin Ta6.8x.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
       1.070       1.225     148.965       3.28851      13.612       0.816
       1.060       1.191     144.828       3.25777      14.001       0.840
       1.050       1.158     140.767       3.22704      14.405       0.864
       1.040       1.125     136.783       3.19631      14.824       0.889
       1.030       1.093     132.876       3.16557      15.260       0.915
       1.020       1.061     129.043       3.13484      15.714       0.942
       1.010       1.030     125.285       3.10410      16.185       0.971
       1.000       1.000     121.600       3.07337      16.675       1.000
       0.990       0.970     117.988       3.04264      17.186       1.031
       0.980       0.941     114.449       3.01190      17.717       1.062
       0.970       0.913     110.981       2.98117      18.271       1.096
       0.960       0.885     107.584       2.95044      18.848       1.130
       0.950       0.857     104.257       2.91970      19.449       1.166
       0.940       0.831     100.999       2.88897      20.077       1.204
       0.930       0.804      97.810       2.85824      20.731       1.243
       0.920       0.779      94.688       2.82750      21.415       1.284
       0.910       0.754      91.634       2.79677      22.128       1.327
       0.900       0.729      88.646       2.76603      22.874       1.372
       0.890       0.705      85.724       2.73530      23.654       1.419
       0.880       0.681      82.867       2.70457      24.470       1.467
       0.870       0.659      80.074       2.67383      25.323       1.519
       0.860       0.636      77.344       2.64310      26.217       1.572
       0.850       0.614      74.678       2.61237      27.153       1.628
       0.840       0.593      72.073       2.58163      28.134       1.687
       0.830       0.572      69.529       2.55090      29.164       1.749
       0.820       0.551      67.046       2.52016      30.244       1.814
       0.810       0.531      64.623       2.48943      31.378       1.882
       0.800       0.512      62.259       2.45870      32.569       1.953

Corresponding T = 0 bcc pressure range: -30 GPa to 422 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 Ta6.8x potentials:

  J. A. Moriarty and J. B. Haskins, Phys. Rev. B 90, 054113 (2014).

  J. B. Haskins, J. A. Moriarty, and R. Q. Hood, Phys. Rev. B 86, 224104 (2012).