Semiconducting cubic titanium nitride in theTh3P4structure
| Autor: | Hanyu Liu, Rostislav Hrubiak, Timothy A. Strobel, Stephan Lany, Enshi Xu, Tianshu Li, Venkata Srinu Bhadram, Vitali B. Prakapenka |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Physics and Astronomy (miscellaneous) Coordination number Structure (category theory) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Titanium nitride 0104 chemical sciences Combinatorics chemistry.chemical_compound chemistry General Materials Science 0210 nano-technology |
| Zdroj: | Physical Review Materials. 2 |
| ISSN: | 2475-9953 |
| Popis: | Metastable nitrogen-rich phases are of technological interest as they may possess a range of useful electronic, optical and mechanical properties. Cubic-Ti${}_{3}$N${}_{4}$ is a long-sought-after metastable phase analogous to other ${M}_{3}$N${}_{4}$ (M = tetravalent metal) compounds that were discovered in the past decade. By marrying first-principles calculations with laser-heated diamond anvil cell experiments, the authors present the first experimental discovery and characterization of cubic-Ti${}_{3}$N${}_{4}$ with high cation coordination number. The new phase is expected to exhibit excellent mechanical properties, but unlike metallic TiN, Ti${}_{3}$N${}_{4}$ is a $s\phantom{\rule{0}{0ex}}e\phantom{\rule{0}{0ex}}m\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}c\phantom{\rule{0}{0ex}}o\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}d\phantom{\rule{0}{0ex}}u\phantom{\rule{0}{0ex}}c\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}o\phantom{\rule{0}{0ex}}r$ $w\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}t\phantom{\rule{0}{0ex}}h$ $a$ $d\phantom{\rule{0}{0ex}}i\phantom{\rule{0}{0ex}}r\phantom{\rule{0}{0ex}}e\phantom{\rule{0}{0ex}}c\phantom{\rule{0}{0ex}}t$ $b\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}n\phantom{\rule{0}{0ex}}d$ $g\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}p$ $n\phantom{\rule{0}{0ex}}e\phantom{\rule{0}{0ex}}a\phantom{\rule{0}{0ex}}r$ 0.9 eV. The thermodynamic stability and transition pathway to ambient pressure are also evaluated. |
| Databáze: | OpenAIRE |
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