摘要
对几何尺寸极小的纳米材料而言,数值模拟是与实验测试同样有效的研究手段,而且,当材料特征尺寸更小、缺乏可用的测试系统时,数值模拟可能是唯一的方法.介绍了近年来纳米材料力学行为的原子尺度数值模拟研究方面的若干新进展,重点综述了采用分子动力学模拟与第一原理计算对纳米材料的晶格不稳定性、理想强度、界面断裂、碳纳水管的力电特性和铁电纳米材料的力电特性等问题的研究结果.总结介绍了纳米材料原子尺度模拟中一些实用的计算策略和方法,并提出了若干需要进一步研究的问题.
Numerical simulation is an effective toolin studying nano-materials with tiny characteristic length,and may be the only option when the geometry size of these materials is down to the nano-scale and no experimental testing system is available.This paper reviews recent advances in molecular dynamics simulations and first-principles calculations on mechanical behaviors of nano-materials,with focuses laid on lattice instability,ideal strength,interfacial fracture,mechanical and electric properties of carbon nano-tubes and ferroelectric nano-materials.It is expected that the presentation of these research efforts could demonstrate some of practical computational strategies and methodologies in conducting atomistic simulations of mechanical properties of tiny materials.Some problems in need of further studies are identified as well.
出处
《力学进展》
EI
CSCD
北大核心
2010年第3期263-283,共21页
Advances in Mechanics
基金
国家自然科学基金资助项目(90607013)~~
关键词
纳米材料
理想强度
断裂
分子动力学模拟
第一原理计算
nano-materials
ideal strength
fracture
molecular dynamics simulation
first principle calcnlation
