Ab initio calculations and high P-T experiments on iron, iron alloys and other materials (NERC Grant NE/M015181/1)
This collection includes the elastic calculations of the hcp-Fe-Si-S-C alloy system. NERC grant NE/M015181/1 - Pre melting in iron and iron alloys: ab initio calculations and high P-T experiments on iron, iron alloys and other materials
Elastic calculations were performed at the density functional theory level by using the Vienna Ab initio Simulation Package. Finite-temperature elastic calculations were done by using ab initio molecular dynamics. We used the strain–stress method to calculate the isothermal elastic constants.
INSPIRE Implementing rules laying down technical arrangements for the interoperability and harmonisation of Geology
Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services
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9dc13b25-36ff-60cf-e054-002128a47908
British Geological Survey
Environmental Science Centre,Keyworth,
NOTTINGHAM,
NG12 5GG,
United Kingdom