纳米尺度固体中应力计算方法研究Discussion on the computational algorithms of stress inside nano-scale solid material
陈明;张文飞;
摘要(Abstract)：
纳米尺度的应力计算方法包括维里应力和工程应力的计算方法。作者以计算固体中的拉伸应力为例,阐述两种计算方法在计算固体中应力时的异同及适用范围。比较两种算法在计算垂直于拉伸方向截面上的平均拉伸应力和在该截面上不同位置处的局部拉伸应力,分析在不同外载荷下两种方法的计算结果,最后总结出两种算法各自的优点和缺点。在具体计算中,选取了EAM势函数,用分子动力学方法对纳米单晶铜杆的拉伸过程进行模拟。
关键词(KeyWords)： 维里应力;工程应力;分子动力学;纳米单晶铜
基金项目(Foundation):
作者(Author): 陈明;张文飞;
Email:
参考文献(References)：
- [1]Irving J H,Kirkwood J G.The statistical mechanical theory oftransport processes IV The equations of hydrodynamics[J].Chem Phys,1950,18:817-829.
- [2]Cormier J,Rickman J M,Delph T J.Stress calculation inatomistic simulations of perfect and imperfect solids[J].Applied Physics,2001,89(1):99-104.
- [3]Lutsko J F.Stress and elastic constants in anisotropic solids:molecular dynamics techniques[J].J of Apply Physics,1988,64(3):1152-1154.
- [4]Tsai D H.The virial theorem and stress calculation in molec-ular dynamics[J].Nation Bureau of Standards,Washington,1979,70(03):1375-1382.
- [5]Cheung K S,Yip S.Atomic-level Stress in an inhomogenoussystem[J].Journal of Apply Physics,1991,70(10):5688-5690.
- [6]Zhou M.The virial stress is not a measure of mechanicalstress[J].Materials Research,2002,731:59-70.
- [7]Zhou M.A new look at the atomic level virial stress on con-tinuum-molecular system equivalence[J].The Royal Society,2003,459:2347-2392.
- [8]Dommelen L V.Phsical Interpretation of the Virial Stress[J].The Royal Society,2004,317:132-139.
- [9]Doyama M,Kogure Y.Embedded atom potentials in fcc andbcc metals[J].Computational Materials Science,1999,14(1-4):80-83.
- [10]Wu H A.Molecular Dynamics study on mechanics of metalnanowire[J].Mechanics Research Communication,2006,33:9-16.
- [11]Lutsko J F.Stress and elastic constants in anisotropic solids,Molecular Dynamics techniques[J].J of Apply Physics,1988,64(1):1152-1154.