Molecular dynamics simulations of the mechanical strength of Si∕Si3N4 interfaces

作     者：Martina E. Bachlechner Jennifer Zhang Ye Wang Jarrod Schiffbauer Steven R. Knudsen Dimitris Korakakis 

作者机构：Physics Department West Virginia University Morgantown West Virginia 26506 USA NASA Independent Verification and Validation Facility Science and Engineering Apprenticeship Program—Morgantown High School Morgantown West Virginia 26501 USA Institute for Scientific Research Inc. Fairmont West Virginia 26555 USA Lane Department for Computer Science and Electrical Engineering West Virginia University Morgantown West Virginia 26506 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2005年第72卷第9期

页      面：094115-094115页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：Molecular dynamics simulations are performed on parallel computers to investigate the crystalline Si(111)∕Si3N4(0001) interface that is modeled as an eight-component system. The average total energy per particle and the average kinetic energy per particle of the subsystems are monitored during the preparation of the system. The Young’s modulus of the interface is compared with that of the silicon part alone and that of the silicon-nitride film, respectively. The results for one extended simulation feature a crack in the silicon-nitride film and dislocated atoms in silicon below the crack. Simulations at rates of strain ranging from 0.00125to0.05ps−1 show that for lower strain rates, the systems stretched faster reach their ultimate strength at a higher strain value than those that were stretched more slowly. At the highest strain rates, however, the failure mechanisms change qualitatively indicative of a more ductile behavior.