Metal-boron-nitrogen-hydrogen

Of particular interest in this work is the use of ab initio data sets to fit empirical potential parameters to be used in molecular dynamics (MD) simulations. ReaxFF is a transferable reactive force field designed by van Duin et al. [6] to cover a wide range of elements in the periodic table including very successful predictions of a variety of hydrocarbon molecular structures. ReaxFF was also developed for boron/ nitrogen/hydrogen [7], silicon/silica systems [8], and transition metal complexes [9]... 

Interstitial Solid Solutions Interstitial solid solutions involve occupation of a site by introduced ions or atoms, which is normally empty in the crystal structure, and no ions or atoms are left out. Many metals form interstitial solid solutions in which small atoms (e.g., hydrogen, carbon, boron, nitrogen) enter empty interstitial sites within the host structure of the metal. Palladium metal is well known for its ability to absorb an enormous volume of hydrogen gas, and the product hydride is an interstitial sohd solution of formula PdH, 0 0.7, in which hydrogen atoms occupy... 

An interstitial compound consists of a metal or metals and certain metalloid elements, in which the metalloid atoms occupy the interstices between the atoms of the metal lattice. Compounds of this type are, for example. TaC, TiC, ZrC. NbC, and similar compounds of carbon, nitrogen, boron, and hydrogen with metals. 

Although unreactive at low temperatures, the metals combine directly at high temperatures with the halogens, oxygen, sulphur, nitrogen, carbon, boron and hydrogen. The interstitial hydrides are non-stoichiomctric and not Ti or Zr compounds in a strict sense. 

Although rather unreactive at ordinary temperatures, titanium combines directly with most non-metals, for example, hydrogen, the halogens, oxygen, nitrogen, carbon, boron, silicon, and sulfur, at elevated temperatures. The resulting nitride, TiN, carbide, TiC and borides, TiB and TiB2, are interstitial compounds which are very stable, hard and refractory. 

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