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Superhard Materials
Author(s) -
Lowther J.E.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<533::aid-pssb533>3.0.co;2-z
Subject(s) - pseudopotential , computer science , ab initio , statistical physics , theoretical computer science , nanotechnology , materials science , physics , quantum mechanics
Computer modelling is playing an increasing role in predicting new and novel forms of matter. Ab‐initio techniques that employ state‐of‐the‐art density functional and pseudopotential methods in particular are proving quite reliable and these with various semi‐empirical approaches can give great insight into materials preparation and possible synthesis procedures. Some properties of recently postulated or observed structures of nitrides and oxides are described. The examples considered show how modelling can suggest possible paths interrelating different structures and how it can shed light on potential problems involved with synthesizing such structures.