β-Si3N4转变为β-C3N4最可能路径以及两者弹 性、硬度对比研究.pdf

Material Sciences 材料科学, 2017, 7(3), 266-274 Published Online May 2017 in Hans. /journal/ms /10.12677/ms.2017.73037 The Most Probable Path of β-Si N Transforming to β-C N and the 3 4 3 4 Comparison of Their Elasticity and Hardness Yu Huang, Tingting Yuan, Zhiqian Chen* Faculty of Material and Energy of Southwest University, Chongqing th th th Received: Apr. 26 , 2017; accepted: May 16 , 2017; published: May 19 , 2017 Abstract Based on the first-principles of density functional theory with plane wave ultrasoft pseudopoten- tial method and the generalized gradient approximation (GGA) potential field, we calculated the system energy of each structure in the process of replacing the Si atoms in β-Si3N4 structure with C atoms in order to find the most likely path of β-Si N converting into β-C N . The elasticity and 3 4 3 4 hardness of β-Si N and β-C N were also calculated and compared. The results show that the elas- 3 4 3 4 tic modulus E, bulk modulus B, shear modulus G and hardness of β-C3N4 are larger than that of β-Si N . The reason is that the strength of the C-N bond in β-C N is higher than the strength of the 3 4 3 4 Si-N bond in β-Si N , as a result, the binding force between β-C N atoms is greater. The excellent 3 4 3 4 stability and mechanical properties of β-C3N4 determine a wide range of its applications. Keywords First-Princi