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Added Python version of Zhou04_create_v2.f: create_eam.py and eamDatabase.py in tools/eam_database

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Germain Clavier
2022-02-12 12:42:54 +01:00
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#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Python version of the code Zhou04_create_v2.f
original author: X. W. Zhou, xzhou@sandia.gov
based on updates by: Lucas Hale lucas.hale@nist.gov
written by: Germain Clavier g.m.g.c.clavier@tue.nl
This file contains atom attributes for the EAM model and alloy combination. The
original file is EAM_code. It is designed to be used with create_eam.py script.
To add new contribution, just add new AtType instances.
"""
import math
class AtType:
def __init__(
self,
name,
re,
fe,
rhoe,
rhos,
alpha,
beta,
A,
B,
cai,
ramda,
Fi0,
Fi1,
Fi2,
Fi3,
Fm0,
Fm1,
Fm2,
Fm3,
fnn,
Fn,
ielement,
amass,
Fm4,
beta1,
ramda1,
rhol,
rhoh,
):
self.name = name
self.re = re
self.fe = fe
self.rhoe = rhoe
self.rhos = rhos
self.alpha = alpha
self.beta = beta
self.A = A
self.B = B
self.cai = cai
self.ramda = ramda
self.Fi0 = Fi0
self.Fi1 = Fi1
self.Fi2 = Fi2
self.Fi3 = Fi3
self.Fm0 = Fm0
self.Fm1 = Fm1
self.Fm2 = Fm2
self.Fm3 = Fm3
self.fnn = fnn
self.Fn = Fn
self.ielement = ielement
self.amass = amass
self.Fm4 = Fm4
self.beta1 = beta1
self.ramda1 = ramda1
self.rhol = rhol
self.rhoh = rhoh
self.blat = math.sqrt(2.0) * self.re
self.rhoin = self.rhol * self.rhoe
self.rhoout = self.rhoh * self.rhoe
def __repr__(self):
output = """{}:
re = {}; fe = {}
rhoe = {}; rhos = {};
alpha = {}; beta = {};
A = {}; B = {}
cai = {}; ramda = {}
Fi0 = {}; Fi1 = {}; Fi2 = {}; Fi3 = {}
Fm0 = {}; Fm1 = {}; Fm2 = {}; Fm3 = {}; Fm4 = {}
fnn = {}; Fn = {}
ielement = {}; amass = {}
beta1 = {}; ramda1 = {}
rhol = {}; rhoh = {}
blat = {}; rhoin = {}; rhoout = {}"""
return output.format(
self.name,
self.re,
self.fe,
self.rhoe,
self.rhos,
self.alpha,
self.beta,
self.A,
self.B,
self.cai,
self.ramda,
self.Fi0,
self.Fi1,
self.Fi2,
self.Fi3,
self.Fm0,
self.Fm1,
self.Fm2,
self.Fm3,
self.Fm4,
self.fnn,
self.Fn,
self.ielement,
self.amass,
self.beta1,
self.ramda1,
self.rhol,
self.rhoh,
self.blat,
self.rhoin,
self.rhoout,
)
Database = {}
Database["Cu"] = AtType(
"Cu", # Name
2.556162, # re
1.554485, # fe
21.175871, # rhoe
21.175395, # rhos
8.127620, # alpha
4.334731, # beta
0.396620, # A
0.548085, # B
0.308782, # cai
0.756515, # ramda
-2.170269, # Fi0
-0.263788, # Fi1
1.088878, # Fi2
-0.817603, # Fi3
-2.19, # Fm0
0.00, # Fm1
0.561830, # Fm2
-2.100595, # Fm3
0.310490, # fnn
-2.186568, # Fn
29, # ielement
63.546, # amass
-2.100595, # Fm4
4.334731, # beta1
0.756515, # ramda1
0.85, # rhol
1.15, # rhoh
)
Database["Ag"] = AtType(
"Ag",
2.891814,
1.106232,
14.604100,
14.604144,
9.132010,
4.870405,
0.277758,
0.419611,
0.339710,
0.750758,
-1.729364,
-0.255882,
0.912050,
-0.561432,
-1.75,
0.00,
0.744561,
-1.150650,
0.783924,
-1.748423,
47,
107.8682,
-1.150650,
4.870405,
0.750758,
0.85,
1.15,
)
Database["Au"] = AtType(
"Au",
2.885034,
1.529021,
19.991632,
19.991509,
9.516052,
5.075228,
0.229762,
0.356666,
0.356570,
0.748798,
-2.937772,
-0.500288,
1.601954,
-0.835530,
-2.98,
0.00,
1.706587,
-1.134778,
1.021095,
-2.978815,
79,
196.96654,
-1.134778,
5.075228,
0.748798,
0.85,
1.15,
)
Database["Ni"] = AtType(
"Ni",
2.488746,
2.007018,
27.562015,
27.562031,
8.383453,
4.471175,
0.429046,
0.633531,
0.443599,
0.820658,
-2.693513,
-0.076445,
0.241442,
-2.375626,
-2.70,
0.00,
0.265390,
-0.152856,
0.445470,
-2.7,
28,
58.6934,
-0.152856,
4.471175,
0.820658,
0.85,
1.15,
)
Database["Pd"] = AtType(
"Pd",
2.750897,
1.595417,
21.335246,
21.940073,
8.697397,
4.638612,
0.406763,
0.598880,
0.397263,
0.754799,
-2.321006,
-0.473983,
1.615343,
-0.231681,
-2.36,
0.00,
1.481742,
-1.675615,
1.130000,
-2.352753,
46,
106.42,
-1.675615,
4.638612,
0.754799,
0.85,
1.15,
)
Database["Pt"] = AtType(
"Pt",
2.771916,
2.336509,
33.367564,
35.205357,
7.105782,
3.789750,
0.556398,
0.696037,
0.385255,
0.770510,
-1.455568,
-2.149952,
0.528491,
1.222875,
-4.17,
0.00,
3.010561,
-2.420128,
1.450000,
-4.145597,
78,
195.08,
-2.420128,
3.789750,
0.770510,
0.25,
1.15,
)
Database["Al"] = AtType(
"Al",
2.863924,
1.403115,
20.418205,
23.195740,
6.613165,
3.527021,
0.314873,
0.365551,
0.379846,
0.759692,
-2.807602,
-0.301435,
1.258562,
-1.247604,
-2.83,
0.00,
0.622245,
-2.488244,
0.785902,
-2.824528,
13,
26.981539,
-2.488244,
3.527021,
0.759692,
0.85,
1.15,
)
Database["Pb"] = AtType(
"Pb",
3.499723,
0.647872,
8.450154,
8.450063,
9.121799,
5.212457,
0.161219,
0.236884,
0.250805,
0.764955,
-1.422370,
-0.210107,
0.682886,
-0.529378,
-1.44,
0.00,
0.702726,
-0.538766,
0.935380,
-1.439436,
82,
207.2,
-0.538766,
5.212457,
0.764955,
0.85,
1.15,
)
Database["Fe"] = AtType(
"Fe",
2.481987,
1.885957,
20.041463,
20.041463,
9.818270,
5.236411,
0.392811,
0.646243,
0.170306,
0.340613,
-2.534992,
-0.059605,
0.193065,
-2.282322,
-2.54,
0.00,
0.200269,
-0.148770,
0.391750,
-2.539945,
26,
55.847,
-0.148770,
5.236411,
0.340613,
0.85,
1.15,
)
Database["Mo"] = AtType(
"Mo",
2.728100,
2.723710,
29.354065,
29.354065,
8.393531,
4.476550,
0.708787,
1.120373,
0.137640,
0.275280,
-3.692913,
-0.178812,
0.380450,
-3.133650,
-3.71,
0.00,
0.875874,
0.776222,
0.790879,
-3.712093,
42,
95.94,
0.776222,
4.476550,
0.275280,
0.85,
1.15,
)
Database["Ta"] = AtType(
"Ta",
2.860082,
3.086341,
33.787168,
33.787168,
8.489528,
4.527748,
0.611679,
1.032101,
0.176977,
0.353954,
-5.103845,
-0.405524,
1.112997,
-3.585325,
-5.14,
0.00,
1.640098,
0.221375,
0.848843,
-5.141526,
73,
180.9479,
0.221375,
4.527748,
0.353954,
0.85,
1.15,
)
Database["W"] = AtType(
"W",
2.740840,
3.487340,
37.234847,
37.234847,
8.900114,
4.746728,
0.882435,
1.394592,
0.139209,
0.278417,
-4.946281,
-0.148818,
0.365057,
-4.432406,
-4.96,
0.00,
0.661935,
0.348147,
0.582714,
-4.961306,
74,
183.84,
0.348147,
4.746728,
0.278417,
0.85,
1.15,
)
Database["Mg"] = AtType(
"Mg",
3.196291,
0.544323,
7.132600,
7.132600,
10.228708,
5.455311,
0.137518,
0.225930,
0.5,
1.0,
-0.896473,
-0.044291,
0.162232,
-0.689950,
-0.90,
0.00,
0.122838,
-0.226010,
0.431425,
-0.899702,
12,
24.305,
-0.226010,
5.455311,
1.0,
0.85,
1.15,
)
Database["Co"] = AtType(
"Co",
2.505979,
1.975299,
27.206789,
27.206789,
8.679625,
4.629134,
0.421378,
0.640107,
0.5,
1.0,
-2.541799,
-0.219415,
0.733381,
-1.589003,
-2.56,
0.00,
0.705845,
-0.687140,
0.694608,
-2.559307,
27,
58.9332,
-0.687140,
4.629134,
1.0,
0.85,
1.15,
)
Database["Ti"] = AtType(
"Ti",
2.933872,
1.863200,
25.565138,
25.565138,
8.775431,
4.680230,
0.373601,
0.570968,
0.5,
1.0,
-3.203773,
-0.198262,
0.683779,
-2.321732,
-3.22,
0.00,
0.608587,
-0.750710,
0.558572,
-3.219176,
22,
47.88,
-0.750710,
4.680230,
1.0,
0.85,
1.15,
)
Database["Zr"] = AtType(
"Zr",
3.199978,
2.230909,
30.879991,
30.879991,
8.559190,
4.564902,
0.424667,
0.640054,
0.5,
1.0,
-4.485793,
-0.293129,
0.990148,
-3.202516,
-4.51,
0.00,
0.928602,
-0.981870,
0.597133,
-4.509025,
40,
91.224,
-0.981870,
4.564902,
1.0,
0.85,
1.15,
)