What is it about?
Ab initio calculations of phase diagrams is the activity of using quantum mechanics to deduce thermodynamic properties of existing systems without adjusted parameters. At first glance one would think that this would be lead to the 'absolute" result, since this is entirely based on theory (supposedly not influenced by experimental errors). We show in this work that hypotheses used in these calculations also affect the outcome, such that ab initio calculated diagrams cannot be considered as absolute.
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Why is it important?
The calculation of thermochemical properties direct from theory brings many advantages, in particular, hypothetical systems can be calculated, sometimes even when the experimental system is different, it is however important to understand how the calculations are reliable and how they are affected by calculation assumptions.
Perspectives
This work started with some model calculations by Pablo Gonzales Ormeno and evolved to a complex study of many important parameters used in ab initio calculations. The mixing of material scientists and physicist is alway very fertile.
Professor Claudio Geraldo Schön
Universidade de Sao Paulo Campus da Capital
Read the Original
This page is a summary of: Intrinsic uncertainty on ab initio
phase diagram and compound formation energy calculations: BCC Mo-Fe as a test case, physica status solidi (b), September 2012, Wiley,
DOI: 10.1002/pssb.201248386.
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