论文标题
超高的晶格导热率和超高六角形BC2N的压力影响
Ultra-high lattice thermal conductivity and the effect of pressure in superhard hexagonal BC2N
论文作者
论文摘要
六边形BC $ _ {2} $ n是最近确定的超级材料,它比立方碳酸硼(C-BN)可比甚至更难BC $ _ {2} $ n由于强大的C-C和B-N键,其高晶格导热率超过了C-BN的电导率,后者产生了高声子频率以及高声速。光学分支中大型速度的存在是其较大的导热率的原因。发现其热膨胀系数(CTE)从室温下的2.6 $ \ times $ 10 $^{ - 6} $/k到1000k的几乎5 $ \ times $ 10 $^{ - 6} $/k。大型导热率和与SI的良好CTE匹配的组合使BC $ _2 $ N成为用于热管理和高功率电子应用中的有希望的材料。我们表明,压缩应变的应用会显着提高导热率。这种增强是由总体量表随压力提高而导致的,这使声速和光学速度更高,声子散射速率较弱。
Hexagonal BC$_{2}$N is a superhard material recently identified to be comparable to or even harder than cubic boron nitride (c-BN) due the full $sp^3$ bonding character and the higher number of C-C and B-N bonds compared to C-N and B-C.Using a first-principles approach to calculate force constants and an exact numerical solution to the phonon Boltzmann equation, we show that BC$_{2}$N has a high lattice thermal conductivity exceeding that of c-BN owing to the strong C-C and B-N bonds, which produce high phonon frequencies as well as high acoustic velocities. The existence of large group velocities in the optical branches is responsible for its large thermal conductivity. Its coefficient of thermal expansion (CTE) is found to vary from 2.6$\times$10$^{-6}$/K at room temperature to almost 5$\times$ 10$^{-6}$/K at 1000K. The combination of large thermal conductivity and a good CTE match with that of Si, makes BC$_2$N a promising material for use in thermal management and high-power electronics applications. We show that the application of compressive strain increases the thermal conductivity significantly. This enhancement results from the overall increased frequency scale with pressure, which makes acoustic and optic velocities higher, and weaker phonon-phonon scattering rates.