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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

+}