Open AccessStress reduction of Cu-doped diamond-like carbon films from ab initio calculations
Author(s) -
Xiaowei Li,
Peiling Ke,
Aiying Wang
Publication year - 2015
Publication title -
aip advances
Language(s) - English
Resource type - Journals
ISSN - 2158-3226
DOI - 10.1063/1.4905788
Subject(s) - residual stress , materials science , bond length , diamond , ab initio , ab initio quantum chemistry methods , carbon fibers , bond strength , doping , relaxation (psychology) , compressive strength , stress (linguistics) , diamond like carbon , molecular geometry , stress relaxation , crystallography , computational chemistry , analytical chemistry (journal) , composite material , chemistry , thin film , crystal structure , nanotechnology , molecule , composite number , organic chemistry , psychology , social psychology , linguistics , adhesive , philosophy , optoelectronics , layer (electronics) , creep
Structure and properties of Cu-doped diamond-like carbon films (DLC) were investigated using ab initio calculations. The effect of Cu concentrations (1.56∼7.81 at.%) on atomic bond structure was mainly analyzed to clarify the residual stress reduction mechanism. Results showed that with introducing Cu into DLC films, the residual compressive stress decreased firstly and then increased for each case with the obvious deterioration of mechanical properties, which was in agreement with the experimental results. Structural analysis revealed that the weak Cu-C bond and the relaxation of both the distorted bond angles and bond lengths accounted for the significant reduction of residual compressive stress, while at the higher Cu concentration the increase of residual stress attributed to the existence of distorted Cu-C structures and the increased fraction of distorted C-C bond lengths
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