S.Q. Duan
,
S.J. Liu and B.K. Ma(Department of Physics
,
Beijing Normal University
,
Beijing 100875
,
China)
金属学报(英文版)
Electronic structure calculations using the tighting-binding linear muffin-tin orbital (TB-LMTO) method have been performed for Co3Ti and its hydride CO3Ti. The computed values of lattice constants and bulk moduli agree with the experiment values. The theoritical excess enerpy and lattice staid due to hydrogen absorption consequently obtained hem the ab initio results indicate that H has the tendency to stay in Co3Ti and the ionicities of Co atomic spheres due to hydmpen absorption change from the canons to the ations. On the other hand, the changes of band structures due to hydrogenation are found to be remarkable.
关键词:
total enerpy
,
null
,
null
