# Computational Modeling of Materials

## Objectives

The course intends to implement knowledge and develop basic skills, using computational methods, to simulate and analyze simple models of systems behavior or processes evolution.

## General characterization

5278

6.0

##### Responsible teacher

Guilherme António Rodrigues Lavareda, Maria do Carmo Henriques Lança

Weekly - 4

Total - 62

Português

### Prerequisites

To have basic knowledge of Mathematics, Materials Science and Computation (not restrictive).

### Bibliography

• Steven C. Chapra, Applied numerical methods with MATLAB for engineers and scientists, 2ª ed., Mc-Graw Hill, New York, 2008

• Desmond J. Higham & Nicholas J. Higham,  Matlab guide, 2ª ed., SIAM, Philadelphia, 2005

• Steven C. Chapra & Raymond P. Canale, Numerical methods for engineers, 2ª ed., Mc-Graw Hill, New York, 1988 (most recent: 7th ed)

• John H. Mathews & Kurtis D. Fink, Numerical methods : using MATLAB, 4ª ed., Pearson, New Jersey, 2004

### Teaching method

The course will be given in a classroom with computers (one computer per student) and datashow.

Initial presentation of the theory followed by application examples.

Autonomous resolution of exercises at the end of class.

Software used:

- Visual Basic for Applications (VBA/excel).

- MatLab/Octave.

### Evaluation method

Frequêncy assessment

Elements used

Class Attendance (As)

Approval

NP >= 9.5

As >= 2/3 of the total number of classes

Continuous assessment (AC)

Elements used

Approval with exam exemption

MT = (T1+T2)/2 >= 9.5

NP >= 9.5

NF = 70% MT + 30% NP

Exam

Elements used

Approval conditions

NE >= 9.5

NP >= 9.5

NF = 70% NE + 30% NP

Final remarks:

In any evaluation test (within AC or exam), a complementary oral test may be required by teachers to clarify students'' knowledge or defend a grade.

## Subject matter

Part I a - Introduction to VBA

- Excel as a spreadsheet. Excel functions.

- The Visual Basic for Applications (VBA) excel environment.

- Variables, constants, procedures and functions. Types and nature of variables.

- Data exchange between the program and excel sheets.

- Flow control: Elementary and composite control instructions.

- Manipulation and formatting of text. Text functions

- Matrices and Arrays. Matrix operations using excel functions.

- File operations. Data recording and reading.

- Execution of external programs.

- Events

- Graphics

- Graphical User Interfaces (forms)

Part I b - Introduction to MatLab/Octave

- The MatLab/Octave environment

- Variables, constants, operators and functions. Variable types.

- Matrices and Arrays. Matrix and non-matrix operations. Data structures.

- Text and graphics.

- File operations. Data recording and reading.

- Flow control: Elementary and composite control instructions.

- Scripts and Functions

- Graphical User Interfacess (GUIs)

Part II - Scientific Computing

- Numerical Errors

- Roots and relative extrema

- Linear systems

- Fitting curves to experimental data

- Interpolation

- Splines

- Numerical Integration

- Numerical Differentiation

- Ordinary differential equations - prob. of initial value

- Ordinary differential equations - prob. of boundary conditions

- Application Examples - Final Project

## Programs

Programs where the course is taught: