Computational Modelling of Materials

General characterization

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 (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

Frequêncy assessment

Elements used

Project Grade (NP)

Class Attendance (As)

 

Approval

NP >= 9.5

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

 

Continuous assessment (AC)

Elements used

Grade of 1st Test (T1)

Grade of 2nd Test (T2)

Project Grade (NP)

 

Approval with exam exemption

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

NP >= 9.5

 

Final Grade using AC (NF)

NF = 70% MT + 30% NP

 

Exam

Elements used

Exam Grade (NE)

Project Grade (NP)

 

Approval conditions

NE >= 9.5

NP >= 9.5

 

Final Grade using exam (NF)

NF = 70% NE + 30% NP

 

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Final notes:

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.

    - 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

Programs where the course is taught: