Journal of Superhard Materials

, Volume 32, Issue 3, pp 192–204 | Cite as

Predicting new superhard phases

  • Q. Li
  • H. Wang
  • Y. M. MaEmail author
Theory of Hardness and Superhard Materials Production, Structure, Properties


The search for new superhard materials is of great importance in view of their major roles played for the fundamental science and the industrial applications. Recent experimental synthesis has made several great successes, but the difficulties associated with synthesis in general remain. Materials design technique is greatly desirable as a request to assist experiment. In this paper, two rational theoretical methods of design of superhard materials have been reviewed: (i) substitutional method, which is successful in some cases, but limited to the known chemically related phases, and (ii) global free energy minimization method, which can be applied to large scale of materials with the only information of chemical compositions. The successful applications have been described and the main principles are summarized.

Key words

superhard materials crystal structure prediction substitutional method free energy minimization method first-principles 


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Copyright information

© Allerton Press, Inc. 2010

Authors and Affiliations

  1. 1.State Key Lab of Superhard MaterialsJilin UniversityChangchunChina

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