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{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"#Chapter 1(A):Bonding in Solids"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.1, Page number 1.14"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"-2*a/r**3 + 90*b/r**11\n"
]
}
],
"source": [
"#importing modules\n",
"import math\n",
"from __future__ import division\n",
"from sympy import Symbol\n",
"from sympy import diff\n",
"import numpy as np\n",
"\n",
"#Variable declaration\n",
"n=1;\n",
"m=9;\n",
"a=Symbol('a')\n",
"b=Symbol('b')\n",
"r=Symbol('r')\n",
"\n",
"#Calculation\n",
"y=(-a/(r**n))+(b/(r**m));\n",
"y=diff(y,r);\n",
"y=diff(y,r);\n",
"\n",
"#Result\n",
"print y\n"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"###Example 1.1(Continued after differentiation)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"young's modulus is 157 GPa\n"
]
}
],
"source": [
"import math\n",
"from __future__ import division\n",
"\n",
"#Variable declaration\n",
"a=7.68*10**-29; \n",
"r0=2.5*10**-10; #radius(m)\n",
"\n",
"#Calculation\n",
"b=a*(r0**8)/9;\n",
"y=((-2*a*r0**8)+(90*b))/r0**11; \n",
"E=y/r0; #young's modulus(Pa)\n",
"\n",
"#Result\n",
"print \"young's modulus is\",int(E/10**9),\"GPa\""
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.2, Page number 1.15"
]
},
{
"cell_type": "code",
"execution_count": 21,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Effective charge = 0.72 *10**-29 coulomb\n"
]
}
],
"source": [
"import math\n",
"\n",
"#variable declarations\n",
"d=((1.98)*10**-29)*1/3; #dipole moment\n",
"b=(0.92); #bond length\n",
"EC=d/(b*10**-10); #Effective charge\n",
"\n",
"#Result\n",
"print \"Effective charge =\",round((EC*10**19),2),\"*10**-29 coulomb\""
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.3, Page number 1.15"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Cohesive energy = 668.9 *10**3 kJ/kmol\n",
"#Answer varies due to rounding of numbers\n"
]
}
],
"source": [
"import math\n",
"from __future__ import division\n",
"\n",
"#variable declaration\n",
"A=1.748 #Madelung Constant \n",
"N=6.02*10**26 #Avagadro Number\n",
"e=1.6*10**-19\n",
"n=9.5\n",
"r=(0.324*10**-9)*10**3\n",
"E=8.85*10**-12\n",
"#Calculations\n",
"U=((N*A*(e)**2)/(4*math.pi*E*r))*(1-1/n) #Cohesive energy\n",
"\n",
"#Result\n",
"print \"Cohesive energy =\",round(U/10**3,1),\"*10**3 kJ/kmol\"\n",
"print \"#Answer varies due to rounding of numbers\""
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.4, Page number 1.15"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Coulomb energy = -2.88 eV\n",
"Energy required = -1.88 eV\n"
]
}
],
"source": [
"import math\n",
"from __future__ import division\n",
"#variable declaration\n",
"I=5; #Ionisation energy\n",
"A=4; #Electron Affinity\n",
"e=(1.6*10**-19)\n",
"E=8.85*10**-12 #epsilon constant\n",
"r=0.5*10**-19 #dist between A and B\n",
"\n",
"#Calculations\n",
"C=-(e**2/(4*math.pi*E*r*e))/10**10 #Coulomb energy\n",
"E_c=I-A+C #Energy required\n",
"\n",
"#Result\n",
"print \"Coulomb energy =\",round(C,2),\"eV\"\n",
"print \"Energy required =\",round(E_c,2),\"eV\""
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.5, Page number 1.16"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Energy required= 1.49 eV\n",
"Distance of separation = 9.66 Angstrom\n"
]
}
],
"source": [
"import math\n",
"from __future__ import division\n",
"\n",
"#variable declaration\n",
"I=5.14; #Ionization energy\n",
"A=3.65; #Electron Affinity\n",
"e=(1.6*10**-19);\n",
"E=8.85*10**-12; \n",
"#calculations\n",
"E_c=I-A #Energy required\n",
"r=e**2/(4*math.pi*E*E_c*e) #Distance of separation\n",
"\n",
"#Result\n",
"print \"Energy required=\",E_c,\"eV\"\n",
"print \"Distance of separation =\",round(r/10**-10,2),\"Angstrom\"\n"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"##Example 1.6, Page number 1.16"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {
"collapsed": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Energy required= 1.49 eV\n",
"Energy required = -6.1 eV\n",
"Bond Energy = 4.61 eV\n"
]
}
],
"source": [
"import math\n",
"from __future__ import division\n",
"\n",
"#variable declaration \n",
"I=5.14; #Ionization energy\n",
"A=3.65; #Electron Affinity\n",
"e=(1.6*10**-19);\n",
"E=8.85*10**-12; \n",
"r=236*10**-12;\n",
"\n",
"#Calculations\n",
"E_c=I-A #Energy required\n",
"C=-(e**2/(4*math.pi*E*r*e)) #Potentential energy in eV\n",
"BE=-(E_c+C) #Bond Energy\n",
"#Result\n",
"print \"Energy required=\",E_c,\"eV\"\n",
"print \"Energy required =\",round(C,1),\"eV\"\n",
"print \"Bond Energy =\",round(BE,2),\"eV\"\n",
"\n"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "Python 2",
"language": "python",
"name": "python2"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 2
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython2",
"version": "2.7.9"
}
},
"nbformat": 4,
"nbformat_minor": 0
}
|
