Biomedical subjects

BI Lundqvist

Publications and source records attributed to BI Lundqvist.

8 recordsLinked to original sources

PubMed2000

Nature of metal-ceramic adhesion: computational experiments with Co on TiC

By means of first-principles computational experiments, the microscopic mechanism of metal-carbide adhesion is revealed. Density-functional-theory results for the Co /TiC(001) interface show the interface bonding to be dominated by Co-C bonds. The effective number of bonds is controlled by an interplay between lattice mismatch and relaxation effects. The particular strength of the Co-C bond is explained in terms of interface-induced features of the electronic states, in particular, a novel metal-modified covalent bond. The calculated adhesion strength agrees well with results of wetting experiments.

Journal Article↗

PubMed2000

Nature, strength, and consequences of indirect adsorbate interactions on metals

Atoms and molecules adsorbed on metals affect each other indirectly even over considerable distances. Via systematic density-functional calculations, we establish the nature and strength of such interactions, and explain for what adsorbate systems they critically affect important materials properties. This is verified in kinetic Monte Carlo simulations of epitaxial growth, which help rationalize a number of recent experimental reports on anomalously low diffusion prefactors.

Journal Article↗

PubMed1996