کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1591082 | 1515558 | 2016 | 8 صفحه PDF | دانلود رایگان |

• The new compounds Nb2TcB2 and Nb2RuB2 are predicted to be synthesized under ambient condition.
• The compounds Nb2TcB2, Nb2RuB2 and Nb2OsB2 are mechanically and dynamically stable under high pressure.
• Three compounds are considered to have high elastic anisotropies and superior mechanical properties.
First-principle total energy calculations are employed to provide a fundamental understanding of the structural, mechanical, and electronic properties of transition metal borides Nb2MB2 (M=Tc, Ru, and Os) within the tetragonal superstructure P4/mnc structure. The mechanically and dynamically stabilities of three borides have been demonstrated by the elastic constants and phonons calculations under pressure. Among these three compounds, Nb2TcB2 exhibits the biggest bulk and Young's modulus, smallest Poission's ratio, and highest harness. Density of states of them revealed that the strong B–B, Nb–B and M–B covalent bonds are major driving forces for their high bulk and shear moduli as well as small Poisson's ratio.
Journal: Solid State Communications - Volume 244, October 2016, Pages 68–75