git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2a1a318c · sjplimp · a27957c5 · 2a1a318c · 2a1a318c · 2a1a318c
Commit 2a1a318c authored 9 years ago by sjplimp
--- a/potentials/Mo5.2.mgpt.README
+++ b/potentials/Mo5.2.mgpt.README
+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.
--- a/potentials/Mo5.2.mgpt.parmin
+++ b/potentials/Mo5.2.mgpt.parmin
+    0.84    1.08    0.01  105.10  
+    6.00   -4.00    1.00    0.00   2
--- a/potentials/Mo5.2.mgpt.potin
+++ b/potentials/Mo5.2.mgpt.potin
--- a/potentials/Ta4.mgpt.README
+++ b/potentials/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.
--- a/potentials/Ta4.mgpt.parmin
+++ b/potentials/Ta4.mgpt.parmin
+    0.76    1.08    0.02  121.60  
+    6.00   -4.00    1.00    0.00   2
--- a/potentials/Ta4.mgpt.potin
+++ b/potentials/Ta4.mgpt.potin
--- a/potentials/Ta6.8x.mgpt.README
+++ b/potentials/Ta6.8x.mgpt.README
+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).
--- a/potentials/Ta6.8x.mgpt.parmin
+++ b/potentials/Ta6.8x.mgpt.parmin
+    0.80    1.08    0.01  121.60  
+    6.00   -4.00    1.00    0.00   2
--- a/potentials/Ta6.8x.mgpt.potin
+++ b/potentials/Ta6.8x.mgpt.potin
--- a/potentials/V6.1.mgpt.README
+++ b/potentials/V6.1.mgpt.README
+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.
--- a/potentials/V6.1.mgpt.parmin
+++ b/potentials/V6.1.mgpt.parmin
+    0.84    1.08    0.01   93.23  
+    6.00   -4.00    1.00    0.00   2
--- a/potentials/V6.1.mgpt.potin
+++ b/potentials/V6.1.mgpt.potin