Developing the third generation of Calphad databases: what can ab-initio contribute?
Developing the third generation of Calphad databases with more physical basis valid within a wider temperature range is the aim of the present work. Atomistic scale (ab-initio) methods, particularly techniques based on DFT theory, are used for modelling dierent phenomena, so as to gauge the capacity...
| Main Author: | |
|---|---|
| Format: | Doctoral Thesis |
| Language: | English |
| Published: |
KTH, Termodynamisk modellering
2017
|
| Subjects: | |
| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-215214 http://nbn-resolving.de/urn:isbn:978-91-7729-553-2 |