期刊
PHYSICAL REVIEW B
卷 79, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.024111
关键词
ab initio calculations; crystal structure; elastic moduli; hardness; stoichiometry; technetium compounds
资金
- Shanghai NSF [08ZR1409400]
- Local Colleges Faculty Construction of Shanghai MSTC [08210511900]
- MEC [08YZ119]
- Special Foundation for Selecting and Training Excellent Young Teacher of Shanghai Colleges
- Research Startup Fund of Shanghai Ocean University
Phase stabilities and mechanical properties of ideal stoichiometric technetium monocarbide (TcC) and technetium mononitride (TcN) in the tungsten carbide (WC), nickel arsenide (NiAs), rocksalt (NaCl), and zinc-blende (ZnS) structures, respectively, have been studied systematically by first-principles calculations. It is found that both TcC and TcN in two hexagonal phases (WC and NiAs) are not only elastically stable but also hard and ultrastiff materials. Remarkably, for the two hexagonal TcC phases, both bulk moduli and linear incompressibilities along the c axis exceed that of c BN and even rival with diamond. Their hardness can also match the known hard materials such as WC. The combination of good metallicity, strong stiffness, and high hardness suggests that the materials may find applications as hard conductors and cutting tools.
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