From Atoms to Materials:

Predictive Theory and Simulations

Unit 3 – Homework 1 Solution Tutorial
Nicolas Onofrio, Sam Reeve, and Alejandro Strachan
sreeve@purdue.edu
School of Materials Engineering
Purdue University
West Lafayette, Indiana USA
In this tutorial

• This document discusses solutions to

selected HW problems

• The correct answer to all problems

can be checked in the HW assignment

Dr. Nicolas Onofrio – Atoms to Materials 2

 Classical harmonic oscillator Q.1.1
• Di-atomic molecule

M1 ; R1 M2 ; R2 Hamiltonian

Solution:

Equations of motion

Dr. Nicolas Onofrio – Atoms to Materials 3

 Classical harmonic oscillator Q.1.2
• Di-atomic molecule

M1 ; R1 M2 ; R2 Hamiltonian

Solutions: Equations of motion

Dr. Nicolas Onofrio – Atoms to Materials 4

Classical harmonic oscillator Q.1.3
• Di-atomic molecule

RCM
M1 ; R1 M2 ; R2

Dr. Nicolas Onofrio – Atoms to Materials 5

Classical harmonic oscillator Q.1.3
• Di-atomic molecule

Dr. Nicolas Onofrio – Atoms to Materials 6

 Classical harmonic oscillator Q.1.3
• Di-atomic molecule

Solution:
No potential energy associated to the CM

Dr. Nicolas Onofrio – Atoms to Materials 7

Classical harmonic oscillator Q.1.4
• Di-atomic molecule
Solution:

Mass associated to the kinetic energy

Dr. Nicolas Onofrio – Atoms to Materials 8

Classical harmonic oscillator Q.1.5
• Equation of motion

Solution:

Dr. Nicolas Onofrio – Atoms to Materials 9

Harmonic oscillator Q.2.1
• Hamiltonian

Solution:

Dr. Nicolas Onofrio – Atoms to Materials 10

Harmonic oscillator Q.2.2
• Energy

Solution:

K and PE vary but ET is constant

Dr. Nicolas Onofrio – Atoms to Materials 11

Harmonic oscillator Q.2.2
• Energy

K and PE = f(t)

Solution:
K and PE vary but ET is constant

Dr. Nicolas Onofrio – Atoms to Materials 12