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- Mikhaylushkin, Arkady S
(author)
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The influence of hydrogen contamination on the structural stability of CoSn under compression
- 2010
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In: JOURNAL OF PHYSICS-CONDENSED MATTER. - : Iop Publishing Ltd. - 0953-8984 .- 1361-648X. ; 22:43, s. 435501-
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Journal article (peer-reviewed)abstract
- 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.
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