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Prediction of new low compressibility solids
Science (New York, N.Y.)
|August 25, 1989
Summary
New computational models suggest novel carbon-nitrogen covalent solids could surpass diamond in hardness. These potential superhard materials may be synthesizable, opening avenues for extreme material applications.
Area of Science:
- Materials Science
- Solid-State Physics
- Computational Chemistry
Background:
- Developing new superhard materials is crucial for advanced technological applications.
- Predicting material properties computationally can accelerate discovery.
- Diamond currently sets the benchmark for material hardness.
Purpose of the Study:
- To identify potential new superhard materials using theoretical models.
- To investigate the feasibility of synthesizing novel covalent solids with extreme hardness.
- To compare the predicted properties of new materials with diamond.
Main Methods:
- Utilized an empirical model to screen for hard covalent solids.
- Performed ab initio (from first principles) calculations for total energy and bulk moduli.
- Focused on hypothetical covalent solids composed of carbon and nitrogen.
Main Results:
- The empirical model identified carbon-nitrogen covalent solids as promising candidates for extreme hardness.
- First-principles calculations confirmed that prototype materials exhibit bulk moduli comparable to or exceeding that of diamond.
- Results from the empirical model and ab initio calculations showed strong consistency.
Conclusions:
- Novel carbon-nitrogen covalent solids show theoretical potential to be harder than diamond.
- These materials could be candidates for synthesis in laboratory settings.
- Computational approaches are effective in guiding the search for new superhard materials.
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