0000000000301129
AUTHOR
Bin Wen
Hydrogen-doped cubic diamond and the crystal structure of n-diamond
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the hydrogen concentration is less than 19 at.%, the H-doped diamond is mechanically stable. When the hydrogen concentration is about 4 at.%, the optimized lattice parameter, simulated XRD pattern and electronic properties for the H-doped diamond all agree well with the corresponding experimental values of n-diamond. The results imply that the n-diamond is likely to be an H-doped di…
First-principles studies of Ni–Ta intermetallic compounds
National Natural Science Foundation of China [51131002, 50772018]; Program for New Century Excellent Talents in Universities of China [NCET-07-0139]; NSERC; CRC