The influence of hydrogen contamination on the structural stability of CoSn under compression
2010 (English)In: JOURNAL OF PHYSICS-CONDENSED MATTER, ISSN 0953-8984, Vol. 22, no 43, 435501- p.Article in journal (Refereed) Published
The binary CoSn compound has a unique ground state large-void crystal structure, whose stability under pressure has recently been examined. Whereas theoretical results predicted a series of phase transformations, the room temperature experiments did not observe any structural change. We suggest that the large void of a CoSn-type structure could contain natural impurities such as hydrogen, which can influence the thermodynamic stability of a CoSn system and explain the unusual disagreement between the theoretical and experimental results. Based on first-principles calculations we reveal that the contamination of CoSn by hydrogen only results in a subtle change of structural parameters and the equation of state of CoSn, but drastically increases the stability of the CoSn-type phase in comparison with the high-pressure phases predicted earlier. We argue that the hardly detectable natural impurities of light elements in porous compounds like CoSn are able to change the phase equilibria.
Place, publisher, year, edition, pages
Iop Publishing Ltd , 2010. Vol. 22, no 43, 435501- p.
National CategoryMedical and Health Sciences
IdentifiersURN: urn:nbn:se:liu:diva-60884DOI: 10.1088/0953-8984/22/43/435501ISI: 000282749400009OAI: oai:DiVA.org:liu-60884DiVA: diva2:359778