diff --git a/potentials/Mo5.2.mgpt.README b/potentials/Mo5.2.mgpt.README new file mode 100644 index 000000000..7ee4141b9 --- /dev/null +++ b/potentials/Mo5.2.mgpt.README @@ -0,0 +1,55 @@ +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. diff --git a/potentials/Mo5.2.mgpt.parmin b/potentials/Mo5.2.mgpt.parmin new file mode 100644 index 000000000..e19ae9489 --- /dev/null +++ b/potentials/Mo5.2.mgpt.parmin @@ -0,0 +1,2 @@ + 0.84 1.08 0.01 105.10 + 6.00 -4.00 1.00 0.00 2 diff --git a/potentials/Mo5.2.mgpt.potin b/potentials/Mo5.2.mgpt.potin new file mode 100644 index 000000000..f9cbb306b --- /dev/null +++ b/potentials/Mo5.2.mgpt.potin @@ -0,0 +1,9701 @@ +# DATE: 2015-07-30 CONTRIBUTOR: John Moriarty moriarty2@llnl.gov CITATION: see Mo5.2.mgpt.README in potentials directory + mo 0 4 + 1.40000E+00 1.32396E+02 3.16176E+00 9.59400E+01 + 2.15000E+00 7.50000E+01 2.75000E+00 4.25000E+00 + 4.80000E+00 1.00000E-05 -2.66470E-01 -4.52451E-03 -1.93345E-01 + 4.12216E-03 4.80573E-02 -4.62976E-03 2.07782E-03 1.53978E-02 + 5.71151E+00 2.15950E+00 4.16537E+00 5.10663E+00 5.64784E+00 + 2.00000E+00 2.10000E+01 5.00000E-02 + 2.00 -8.191045E+00 2.095845E+01 -1.623765E-01 + 2.05 -6.285038E+00 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6.162886E-05 5.496285E-06 -1.614106E-05 + 20.80 6.702399E-05 4.887563E-06 -1.515849E-05 + 20.85 7.178609E-05 4.256143E-06 -1.407352E-05 + 20.90 7.589051E-05 3.606087E-06 -1.289819E-05 + 20.95 7.931659E-05 2.941332E-06 -1.164195E-05 + 21.00 8.204782E-05 2.266123E-06 -1.031171E-05 diff --git a/potentials/Ta4.mgpt.README b/potentials/Ta4.mgpt.README new file mode 100644 index 000000000..a5a08c72f --- /dev/null +++ b/potentials/Ta4.mgpt.README @@ -0,0 +1,49 @@ +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. diff --git a/potentials/Ta4.mgpt.parmin b/potentials/Ta4.mgpt.parmin new file mode 100644 index 000000000..da6d02b66 --- /dev/null +++ b/potentials/Ta4.mgpt.parmin @@ -0,0 +1,2 @@ + 0.76 1.08 0.02 121.60 + 6.00 -4.00 1.00 0.00 2 diff --git a/potentials/Ta4.mgpt.potin b/potentials/Ta4.mgpt.potin new file mode 100644 index 000000000..1005949f0 --- /dev/null +++ b/potentials/Ta4.mgpt.potin @@ -0,0 +1,6597 @@ +# DATE: 2015-07-30 CONTRIBUTOR: John Moriarty moriarty2@llnl.gov CITATION: see Ta4.mgpt.README in potentials directory + ta 0 4 + 2.00000E+00 1.53181E+02 3.31924E+00 1.80948E+02 + 2.15000E+00 7.50000E+01 2.75000E+00 4.25000E+00 + 3.80000E+00 1.00000E-05 -3.65609E-01 -2.73115E-03 -2.44225E-01 + 2.63250E-04 3.78672E-02 -4.87725E-03 1.69911E-03 3.52109E-03 + -2.77861E+01 5.73681E-01 1.08674E+01 5.63479E+00 5.22487E-01 + 2.00000E+00 2.10000E+01 5.00000E-02 + 2.00 1.123078E+01 -5.581809E+00 4.537828E-01 + 2.05 1.067180E+01 -5.528704E+00 3.855400E-01 + 2.10 1.010573E+01 -5.394643E+00 3.281594E-01 + 2.15 9.539868E+00 -5.200190E+00 2.777699E-01 + 2.20 8.987651E+00 -4.982918E+00 2.351239E-01 + 2.25 8.447907E+00 -4.740212E+00 1.994148E-01 + 2.30 7.922684E+00 -4.478330E+00 1.688945E-01 + 2.35 7.417438E+00 -4.212317E+00 1.422898E-01 + 2.40 6.933952E+00 -3.948109E+00 1.202318E-01 + 2.45 6.471208E+00 -3.684703E+00 1.018095E-01 + 2.50 6.030659E+00 -3.427157E+00 8.538960E-02 + 2.55 5.614254E+00 -3.181669E+00 7.190183E-02 + 2.60 5.220110E+00 -2.945580E+00 6.070562E-02 + 2.65 4.848043E+00 -2.720155E+00 5.080626E-02 + 2.70 4.498766E+00 -2.508706E+00 4.260245E-02 + 2.75 4.170837E+00 -2.309634E+00 3.578982E-02 + 2.80 3.863421E+00 -2.122713E+00 2.993583E-02 + 2.85 3.576031E+00 -1.948573E+00 2.498184E-02 + 2.90 3.307789E+00 -1.786837E+00 2.087713E-02 + 2.95 3.057619E+00 -1.636615E+00 1.741362E-02 + 3.00 2.824638E+00 -1.497552E+00 1.447805E-02 + 3.05 2.607973E+00 -1.369330E+00 1.203551E-02 + 3.10 2.406683E+00 -1.251109E+00 9.974084E-03 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+++ b/potentials/Ta6.8x.mgpt.README @@ -0,0 +1,57 @@ +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). diff --git a/potentials/Ta6.8x.mgpt.parmin b/potentials/Ta6.8x.mgpt.parmin new file mode 100644 index 000000000..39517f112 --- /dev/null +++ b/potentials/Ta6.8x.mgpt.parmin @@ -0,0 +1,2 @@ + 0.80 1.08 0.01 121.60 + 6.00 -4.00 1.00 0.00 2 diff --git a/potentials/Ta6.8x.mgpt.potin b/potentials/Ta6.8x.mgpt.potin new file mode 100644 index 000000000..9c014000a --- /dev/null +++ b/potentials/Ta6.8x.mgpt.potin @@ -0,0 +1,11253 @@ +# DATE: 2015-07-30 CONTRIBUTOR: John Moriarty moriarty2@llnl.gov CITATION: see Ta6.8x.mgpt.README in potentials directory + ta 0 4 0.00000 + 2.00000E+00 1.53181E+02 3.31924E+00 1.80948E+02 + 2.15000E+00 7.50000E+01 2.75000E+00 4.25000E+00 + 3.80000E+00 1.00000E-05 -3.65805E-01 -2.92162E-03 -2.44225E-01 + 3.11534E-04 3.79378E-02 -4.86257E-03 1.69740E-03 3.51980E-03 + -2.94905E+01 9.66935E-01 1.08166E+01 6.76695E+00 1.99299E-01 + 2.00000E+00 2.10000E+01 5.00000E-02 + 2.00 2.213039E+01 -2.547846E+01 -6.481590E-03 + 2.05 1.973742E+01 -2.176319E+01 -4.145906E-02 + 2.10 1.764785E+01 -1.861644E+01 -6.467906E-02 + 2.15 1.582293E+01 -1.596681E+01 -7.633587E-02 + 2.20 1.420515E+01 -1.372091E+01 -7.701703E-02 + 2.25 1.278212E+01 -1.183854E+01 -7.267747E-02 + 2.30 1.153167E+01 -1.026808E+01 -6.453417E-02 + 2.35 1.041815E+01 -8.931564E+00 -5.121229E-02 + 2.40 9.422608E+00 -7.788314E+00 -4.042365E-02 + 2.45 8.538842E+00 -6.826115E+00 -2.938902E-02 + 2.50 7.749337E+00 -6.007072E+00 -1.821632E-02 + 2.55 7.034189E+00 -5.287512E+00 -1.027560E-02 + 2.60 6.393342E+00 -4.671745E+00 -3.570124E-03 + 2.65 5.818116E+00 -4.143232E+00 1.799167E-03 + 2.70 5.294678E+00 -3.673296E+00 5.529301E-03 + 2.75 4.821908E+00 -3.263194E+00 7.672723E-03 + 2.80 4.395243E+00 -2.906071E+00 8.403228E-03 + 2.85 4.007620E+00 -2.589600E+00 9.310074E-03 + 2.90 3.655310E+00 -2.308543E+00 8.862679E-03 + 2.95 3.336307E+00 -2.061314E+00 7.736206E-03 + 3.00 3.046749E+00 -1.842546E+00 6.934446E-03 + 3.05 2.782658E+00 -1.646667E+00 5.638644E-03 + 3.10 2.543024E+00 -1.473373E+00 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-7.396904E-06 2.517590E-05 + 20.35 -2.370841E-04 -5.398158E-06 2.103323E-05 + 20.40 -2.415598E-04 -3.389282E-06 1.674293E-05 + 20.45 -2.439976E-04 -1.388497E-06 1.234985E-05 + 20.50 -2.444047E-04 5.868526E-07 7.898244E-06 + 20.55 -2.428058E-04 2.519841E-06 3.430047E-06 + 20.60 -2.392435E-04 4.393585E-06 -1.014279E-06 + 20.65 -2.337781E-04 6.191231E-06 -5.395833E-06 + 20.70 -2.264876E-04 7.896385E-06 -9.676003E-06 + 20.75 -2.174670E-04 9.493808E-06 -1.381564E-05 + 20.80 -2.068273E-04 1.097010E-05 -1.777496E-05 + 20.85 -1.946928E-04 1.231404E-05 -2.151580E-05 + 20.90 -1.811995E-04 1.351653E-05 -2.500212E-05 + 20.95 -1.664932E-04 1.457009E-05 -2.820240E-05 + 21.00 -1.507278E-04 1.546840E-05 -3.109015E-05 diff --git a/potentials/V6.1.mgpt.README b/potentials/V6.1.mgpt.README new file mode 100644 index 000000000..9e092d0ec --- /dev/null +++ b/potentials/V6.1.mgpt.README @@ -0,0 +1,56 @@ +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. diff --git a/potentials/V6.1.mgpt.parmin b/potentials/V6.1.mgpt.parmin new file mode 100644 index 000000000..5d5d6bf5b --- /dev/null +++ b/potentials/V6.1.mgpt.parmin @@ -0,0 +1,2 @@ + 0.84 1.08 0.01 93.23 + 6.00 -4.00 1.00 0.00 2 diff --git a/potentials/V6.1.mgpt.potin b/potentials/V6.1.mgpt.potin new file mode 100644 index 000000000..d70bc9c99 --- /dev/null +++ b/potentials/V6.1.mgpt.potin @@ -0,0 +1,9701 @@ +# DATE: 2015-07-30 CONTRIBUTOR: John Moriarty moriarty2@llnl.gov CITATION: see V6.1.mgpt.README in potentials directory + v 0 4 + 1.50000E+00 1.17443E+02 3.03794E+00 5.09420E+01 + 2.15000E+00 7.50000E+01 2.75000E+00 4.25000E+00 + 4.80000E+00 1.00000E-05 -2.60607E-01 -3.98155E-03 -1.93345E-01 + 2.92520E-03 2.97555E-02 -1.64963E-03 6.10726E-04 3.46793E-03 + 5.74150E+00 2.34818E+00 1.25536E+01 7.32031E+00 5.42480E+00 + 2.00000E+00 2.10000E+01 5.00000E-02 + 2.00 -3.362859E+00 1.193120E+01 -6.939756E-02 + 2.05 -2.280600E+00 9.362162E+00 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