Linked Life Data

21386549

Source:http://linkedlifedata.com/resource/pubmed/id/21386549

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
38
pubmed:dateCreated
2011-3-9
pubmed:abstractText
Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1361-648X
pubmed:author
pubmed:issnType
Electronic
pubmed:day
29
pubmed:volume
22
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
384215
pubmed:meshHeading
pubmed:year
2010
pubmed:articleTitle
Ab initio calculations for industrial materials engineering: successes and challenges.
pubmed:affiliation
Materials Design, Inc., PO Box 2000, Angel Fire, NM 87710, USA. ewimmer@materialsdesign.com
pubmed:publicationType
Journal Article