Stress tensor: A quantitative indicator of effective volume and stability of helium in metals
Department of Physics, Beihang University - Beijing 100191, China
2 Department of Materials Science and Engineering, University of Utah - Salt Lake City, UT 84112, USA
Accepted: 25 October 2011
We demonstrate a quantitative stress indicator as well as a qualitative hard-sphere lattice model to characterize the effective volume and stability of interstitial helium in fcc and bcc metals, based on extensive first-principles total-energy and lattice stress calculations in combination with continuum elastic theory analyses. The concept of stress indicator is believed to be generally applicable to quantify the relative stability of other inert gas elements in metals.
PACS: 61.72.jj – Interstitials / 61.82.Bg – Metals and alloys / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2011