ISSN:
1662-9779
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Physics
Notes:
We studied the atomic-level structure of a model Mg-MgH2 interface by means of theCar-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms oftotal energy calculations, and an estimate of the work of adhesion was given, in good agreementwith experimental results on similar systems. Furthermore, the interface was studied in a range oftemperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomichydrogen as a function of the temperature, and give an estimate of the desorption temperature
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/24/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.139.23.pdf