Incompressibility, crystal structure and Anderson-Grüneisen parameter of orthorhombic NiSi

DOI

The ambient-pressure Pnma phase of NiSi is a technologically important material used to form contacts in microelectronics. Recently we carried out the first study of NiSi at high pressure (Vocadlo et al., 2012; J. Appl. Cryst. 45, 186-196). Using athermal ab initio computer simulations, we predicted that NiSi will exist in five different structures for 0 < P < 300 GPa. In a parallel experimental programme, we have confirmed the existence of at least 3 of these phases, together with another that was marginally unstable in the simulations. This ISIS proposal addresses two further aspects of our investigation of NiSi: (i) the need for accurate experimental volumetric and axial equations of state of the ambient-pressure phase and (ii) the need for accurate atomic coordinates at simultaneous high pressure and temperature to allow us to validate ongoing finite temperature computer simulations.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24090473
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24090473
Provenance
Creator Mr James Santangeli; Dr Oliver Lord; Professor Ian Wood; Professor Lidunka Vocadlo; Professor David Dobson; Miss Lizzie Wann; Dr Edward Bailey
Publisher ISIS Neutron and Muon Source
Publication Year 2016
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Photon- and Neutron Geosciences
Temporal Coverage Begin 2013-06-07T14:54:44Z
Temporal Coverage End 2013-06-16T17:19:10Z