Computational Modelling of Materials


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





Responsible teacher

Maria do Carmo Henriques Lança


Weekly - 5

Total - 79

Teaching language



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


• 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 (edição mais recente 7ª 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 equipped with computers (one computer per student).

Initial presentation of the subjects followed by immediate application or simultaneous execution of commands.

Resolution of training questionnaires.

Software used:

- Visual Basic for Applications (VBA/excel).

- MatLab.

Evaluation method

Pratical evaluation

- Course attendance (As) and Project grade (NP)

- Conditions to access continuous evaluation
          NP >= 9,5
          As >= 2/3 of the class

Continuous evaluation (AC)
         Grade of 1st test (T1)
         Grade of 2nd test (T2)
- Pratical
         Project grade (NP)
- Conditions to succeed
         MT = (T1+T2)/2 >= 9,5
         NP >= 9,5

- Final grade of AC (NF)
         NF = 70% MT + 30% NP

Exam (if student fails AC)

- Exam grade (NE)
- Project grade(NP)

- Conditions to suceed
         NE >= 9,5
         NP >= 9,5

- Final grade (NF)
         NF = 70% NE + 30% NP

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.

    - Native VBA functions and access to excel functions

    - Flow control: Elementary and composite control instructions.

    - Manipulation and formatting of text. Text functions

    - Matrices and Arrays. Matrix operations using excel functions.

    - File operations. Write and read.

    - Execution of external programs.

    - Events

    - Graphics

    - User-created graphical interfaces (forms)

Part I B - Introduction to MatLab

    - The MatLab Environment

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

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

    - Text and graphics.

    - File operations. Recording and reading of variables.

    - Flow control: Elementary and composite control instructions.

    - Scripts and Functions

    - User-created graphical interfaces (GUIs)


Part II - Scientific Computing

    - Numerical Errors

    - Roots and relative extrema

    - Linear systems

    - Fit curves to experimental points

    - 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 where the course is taught: