rual.txt

一个很好的分子动力学程序

#
#  RuAl EAM potential from
#
# from
#
# "Dislocation Generation and Crack Propagation in Metals 
# Examined in Molecular Dynamics Simulations",
# J. A. Rifkin, C. S. Becquart, D. Kim, P. C. Clapp,
# MRS Symp. Proc. "Computational Methods in Materials Science",
# Vol 278, Page 173, 1992
#
#  Al - from Voter and Chen
#
#  Ru - fit to 
#         hcp structure, a=2.71 angs, c=4.29 angs.
#
#        Fit results
#
#        Property                        Error
#        --------------------------------------
#        Ecoh   10.806e-12 erg/atom      +0.06%
#        C11     5.07      Mbar          -9.82%
#        C12     1.93      Mbar          +3.01%
#        C13     1.93      Mbar         +15.19%
#        C33     6.42      Mbar          +2.66%
#        C44     1.52      Mbar         -15.57
#        B       3.13                    -2.38%
#
#  RuAl - fit to 
#            B2 lattice (a=3.03 ang)
#            C11  2.57 Mbar
#            C12  1.17 Mbar
#            C44  1.23 Mbar
#            NO experimental cohesive energy was available
#               a value of 11e-12 erg/atom was used.
#
#
#  Value in units of Kelvin
#  Multiply by Kb = 1.38e-16 to get ergs
#
#
potential set eam 2
eunit k
 POTENTIAL PAIR   1  1   201  0.000000E+00  4.600000E+00
  1.266544E+08  1.171873E+08  1.084175E+08  1.002944E+08
  9.277087E+07  8.580313E+07  7.935069E+07  7.337584E+07
  6.784366E+07  6.272181E+07  5.798022E+07  5.359103E+07
  4.952839E+07  4.576835E+07  4.228867E+07  3.906873E+07
  3.608942E+07  3.333302E+07  3.078308E+07  2.842439E+07
  2.624280E+07  2.422524E+07  2.235955E+07  2.063449E+07
  1.903962E+07  1.756530E+07  1.620255E+07  1.494308E+07
  1.377920E+07  1.270379E+07  1.171023E+07  1.079242E+07
  9.944685E+06  9.161783E+06  8.438856E+06  7.771389E+06
  7.155225E+06  6.586498E+06  6.061635E+06  5.577326E+06
  5.130507E+06  4.718340E+06  4.338201E+06  3.987661E+06
  3.664468E+06  3.366544E+06  3.091960E+06  2.838937E+06
  2.605826E+06  2.391102E+06  2.193355E+06  2.011280E+06
  1.843672E+06  1.689414E+06  1.547476E+06  1.416905E+06
  1.296818E+06  1.186404E+06  1.084906E+06  9.916313E+05
  9.059373E+05  8.272293E+05  7.549598E+05  6.886212E+05
  6.277469E+05  5.719047E+05  5.206962E+05  4.737533E+05
  4.307364E+05  3.913321E+05  3.552512E+05  3.222271E+05
  2.920137E+05  2.643840E+05  2.391290E+05  2.160557E+05
  1.949864E+05  1.757572E+05  1.582173E+05  1.422276E+05
  1.276599E+05  1.143966E+05  1.023287E+05  9.135665E+04
  8.138832E+04  7.233921E+04  6.413143E+04  5.669345E+04
  4.995951E+04  4.386914E+04  3.836679E+04  3.340145E+04
  2.892624E+04  2.489815E+04  2.127771E+04  1.802869E+04
  1.511787E+04  1.251481E+04  1.019158E+04  8.122607E+03
  6.284483E+03  4.655759E+03  3.216820E+03  1.949724E+03
  8.380665E+02 -1.331418E+02 -9.775912E+02 -1.707780E+03
 -2.335109E+03 -2.869975E+03 -3.321852E+03 -3.699368E+03
 -4.010375E+03 -4.262015E+03 -4.460775E+03 -4.612550E+03
 -4.722688E+03 -4.796032E+03 -4.836976E+03 -4.849488E+03
 -4.837158E+03 -4.803227E+03 -4.750617E+03 -4.681959E+03
 -4.599618E+03 -4.505719E+03 -4.402166E+03 -4.290663E+03
 -4.172732E+03 -4.049728E+03 -3.922858E+03 -3.793190E+03
 -3.661671E+03 -3.529133E+03 -3.396309E+03 -3.263839E+03
 -3.132280E+03 -3.002114E+03 -2.873758E+03 -2.747567E+03
 -2.623841E+03 -2.502831E+03 -2.384747E+03 -2.269757E+03
 -2.157997E+03 -2.049569E+03 -1.944550E+03 -1.842992E+03
 -1.744926E+03 -1.650363E+03 -1.559298E+03 -1.471713E+03
 -1.387576E+03 -1.306844E+03 -1.229467E+03 -1.155384E+03
 -1.084531E+03 -1.016836E+03 -9.522238E+02 -8.906138E+02
 -8.319265E+02 -7.760756E+02 -7.229772E+02 -6.725446E+02
 -6.246914E+02 -5.793308E+02 -5.363767E+02 -4.957439E+02
 -4.573476E+02 -4.211050E+02 -3.869341E+02 -3.547549E+02
 -3.244890E+02 -2.960598E+02 -2.693929E+02 -2.444161E+02
 -2.210582E+02 -1.992519E+02 -1.789301E+02 -1.600298E+02
 -1.424882E+02 -1.262468E+02 -1.112472E+02 -9.743463E+01
 -8.475535E+01 -7.315854E+01 -6.259466E+01 -5.301682E+01
 -4.437933E+01 -3.663909E+01 -2.975417E+01 -2.368503E+01
 -1.839327E+01 -1.384268E+01 -9.998204E+00 -6.826722E+00
 -4.296311E+00 -2.376742E+00 -1.038993E+00 -2.555242E-01
  0.000000E+00
 POTENTIAL DENS   1   201  0.000000E+00  4.600000E+00
  1.037224E+02  9.970670E+01  9.584616E+01  9.213481E+01
  8.856689E+01  8.513686E+01  8.183938E+01  7.866935E+01
  7.562183E+01  7.269208E+01  6.987556E+01  6.716790E+01
  6.456488E+01  6.206246E+01  5.965676E+01  5.734404E+01
  5.512070E+01  5.298329E+01  5.092849E+01  4.895311E+01
  4.705409E+01  4.522846E+01  4.347339E+01  4.178616E+01
  4.016415E+01  3.860483E+01  3.710579E+01  3.566469E+01
  3.427929E+01  3.294745E+01  3.166709E+01  3.043623E+01
  2.925295E+01  2.811542E+01  2.702186E+01  2.597057E+01
  2.495993E+01  2.398837E+01  2.305437E+01  2.215648E+01
  2.129331E+01  2.046351E+01  1.966580E+01  1.889894E+01
  1.816173E+01  1.745303E+01  1.677174E+01  1.611680E+01
  1.548719E+01  1.488193E+01  1.430009E+01  1.374075E+01
  1.320305E+01  1.268615E+01  1.218925E+01  1.171158E+01
  1.125239E+01  1.081096E+01  1.038663E+01  9.978710E+00
  9.586584E+00  9.209636E+00  8.847282E+00  8.498956E+00
  8.164116E+00  7.842243E+00  7.532835E+00  7.235412E+00
  6.949509E+00  6.674683E+00  6.410506E+00  6.156565E+00
  5.912467E+00  5.677831E+00  5.452292E+00  5.235498E+00
  5.027111E+00  4.826808E+00  4.634276E+00  4.449215E+00
  4.271337E+00  4.100364E+00  3.936030E+00  3.778079E+00
  3.626264E+00  3.480348E+00  3.340104E+00  3.205313E+00
  3.075764E+00  2.951256E+00  2.831593E+00  2.716589E+00
  2.606063E+00  2.499844E+00  2.397766E+00  2.299667E+00
  2.205395E+00  2.114803E+00  2.027748E+00  1.944094E+00
  1.863710E+00  1.786470E+00  1.712252E+00  1.640941E+00
  1.572423E+00  1.506592E+00  1.443344E+00  1.382579E+00
  1.324202E+00  1.268121E+00  1.214247E+00  1.162496E+00
  1.112785E+00  1.065036E+00  1.019174E+00  9.751253E-01
  9.328211E-01  8.921938E-01  8.531792E-01  8.157150E-01
  7.797417E-01  7.452019E-01  7.120407E-01  6.802049E-01
  6.496440E-01  6.203085E-01  5.921515E-01  5.651278E-01
  5.391939E-01  5.143080E-01  4.904299E-01  4.675210E-01
  4.455440E-01  4.244634E-01  4.042447E-01  3.848549E-01
  3.662623E-01  3.484364E-01  3.313479E-01  3.149685E-01
  2.992712E-01  2.842299E-01  2.698196E-01  2.560161E-01
  2.427963E-01  2.301380E-01  2.180197E-01  2.064210E-01
  1.953219E-01  1.847035E-01  1.745475E-01  1.648364E-01
  1.555533E-01  1.466818E-01  1.382065E-01  1.301122E-01
  1.223847E-01  1.150099E-01  1.079746E-01  1.012659E-01
  9.487155E-02  8.877967E-02  8.297887E-02  7.745820E-02
  7.220713E-02  6.721554E-02  6.247371E-02  5.797229E-02
  5.370227E-02  4.965502E-02  4.582223E-02  4.219591E-02
  3.876837E-02  3.553224E-02  3.248042E-02  2.960611E-02
  2.690266E-02  2.436389E-02  2.198362E-02  1.975612E-02
  1.767570E-02  1.573705E-02  1.393493E-02  1.226442E-02
  1.072066E-02  9.299133E-03  7.995343E-03  6.805094E-03
  5.724250E-03  4.748924E-03  3.875299E-03  3.099778E-03
  2.418837E-03  1.829148E-03  1.327459E-03  9.106890E-04
  5.758374E-04  3.200510E-04  1.405628E-04  3.473026E-05
  0.000000E+00
 POTENTIAL EMBED   1   201  0.000000E+00  5.000000E+01
  0.000000E+00 -1.736599E+04 -2.192804E+04 -2.497119E+04
 -2.728988E+04 -2.917170E+04 -3.075726E+04 -3.212692E+04
 -3.333135E+04 -3.440478E+04 -3.537152E+04 -3.624947E+04
 -3.705229E+04 -3.779060E+04 -3.847287E+04 -3.910597E+04
 -3.969554E+04 -4.024629E+04 -4.076218E+04 -4.124656E+04
 -4.170236E+04 -4.213206E+04 -4.253786E+04 -4.292167E+04
 -4.328517E+04 -4.362988E+04 -4.395712E+04 -4.426810E+04
 -4.456388E+04 -4.484545E+04 -4.511368E+04 -4.536937E+04
 -4.561326E+04 -4.584600E+04 -4.606822E+04 -4.628047E+04
 -4.648327E+04 -4.667710E+04 -4.686240E+04 -4.703960E+04
 -4.720905E+04 -4.737112E+04 -4.752615E+04 -4.767445E+04
 -4.781629E+04 -4.795196E+04 -4.808171E+04 -4.820577E+04
 -4.832438E+04 -4.843774E+04 -4.854606E+04 -4.864953E+04
 -4.874832E+04 -4.884260E+04 -4.893253E+04 -4.901827E+04
 -4.909995E+04 -4.917772E+04 -4.925170E+04 -4.932203E+04
 -4.938881E+04 -4.945216E+04 -4.951219E+04 -4.956900E+04
 -4.962269E+04 -4.967334E+04 -4.972106E+04 -4.976592E+04
 -4.980802E+04 -4.984742E+04 -4.988420E+04 -4.991843E+04
 -4.995019E+04 -4.997954E+04 -5.000654E+04 -5.003126E+04
 -5.005376E+04 -5.007410E+04 -5.009232E+04 -5.010848E+04
 -5.012264E+04 -5.013482E+04 -5.014511E+04 -5.015353E+04
 -5.016013E+04 -5.016495E+04 -5.016805E+04 -5.016943E+04
 -5.016917E+04 -5.016729E+04 -5.016382E+04 -5.015880E+04
 -5.015227E+04 -5.014425E+04 -5.013479E+04 -5.012391E+04
 -5.011164E+04 -5.009801E+04 -5.008306E+04 -5.006679E+04
 -5.004925E+04 -5.003046E+04 -5.001045E+04 -4.998923E+04
 -4.996683E+04 -4.994326E+04 -4.991858E+04 -4.989279E+04
 -4.986590E+04 -4.983795E+04 -4.980894E+04 -4.977891E+04
 -4.974787E+04 -4.971583E+04 -4.968283E+04 -4.964886E+04
 -4.961396E+04 -4.957814E+04 -4.954140E+04 -4.950378E+04
 -4.946530E+04 -4.942594E+04 -4.938575E+04 -4.934472E+04
 -4.930288E+04 -4.926024E+04 -4.921681E+04 -4.917260E+04
 -4.912763E+04 -4.908192E+04 -4.903546E+04 -4.898828E+04
 -4.894039E+04 -4.889179E+04 -4.884251E+04 -4.879254E+04
 -4.874190E+04 -4.869061E+04 -4.863867E+04 -4.858608E+04
 -4.853287E+04 -4.847904E+04 -4.842461E+04 -4.836956E+04
 -4.831393E+04 -4.825772E+04 -4.820093E+04 -4.814358E+04
 -4.808567E+04 -4.802721E+04 -4.796821E+04 -4.790867E+04
 -4.784862E+04 -4.778804E+04 -4.772695E+04 -4.766536E+04
 -4.760328E+04 -4.754070E+04 -4.747764E+04 -4.741412E+04
 -4.735011E+04 -4.728564E+04 -4.722073E+04 -4.715536E+04
 -4.708955E+04 -4.702329E+04 -4.695662E+04 -4.688950E+04
 -4.682198E+04 -4.675404E+04 -4.668568E+04 -4.661692E+04
 -4.654777E+04 -4.647822E+04 -4.640828E+04 -4.633796E+04
 -4.626726E+04 -4.619619E+04 -4.612476E+04 -4.605295E+04
 -4.598079E+04 -4.590827E+04 -4.583539E+04 -4.576218E+04
 -4.568863E+04 -4.561473E+04 -4.554051E+04 -4.546595E+04
 -4.539107E+04 -4.531587E+04 -4.524035E+04 -4.516451E+04
 -4.508837E+04 -4.501192E+04 -4.493517E+04 -4.485813E+04
 -4.478078E+04 -4.470314E+04 -4.462523E+04 -4.454702E+04
 -4.446852E+04
 POTENTIAL PAIR   2  2   201  1.000000E+00  5.554982E+00
  1.136086E+06  1.071033E+06  1.005980E+06  9.444403E+05
  8.862092E+05  8.311037E+05  7.789554E+05  7.296117E+05
  6.829309E+05  6.387823E+05  5.970449E+05  5.576052E+05
  5.203566E+05  4.851991E+05  4.520368E+05  4.207791E+05
  3.913395E+05  3.636342E+05  3.375837E+05  3.131105E+05