BAND-STRUCTURE AND CHEMICAL BONDING IN THE HYDROGEN SOLID-SOLUTION OFTI3P

Band structure calculations have been made for the Ti3P-H solid soluti on system using the LMTO-ASA method. Hydrogen was placed in eight diff erent tetrahedral sites in the Ti3P structure and the differences in s tability and chemical bonding for the sites were deduced from calculat ed total energies and electronic densities of states. A major factor i nfluencing the stabilities of the tetrahedral sites are the Ti-H dista nces: hydrogen prefer those tetrahedral sites surrounded by a metal at oms at shorter distances, i.e. those sites surrounded by metal atoms w ith stronger metal-metal bonds.