资源描述：
《Combination method for the calculation of elastic constants》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、PHYSICALREVIEWB75,2141012007CombinationmethodforthecalculationofelasticconstantsZhiweiCui,YiSun,*andJunLiDepartmentofAstronauticScienceandMechanics,HarbinInstituteofTechnology,Harbin150001,PeoplesRepublicofChinaJianminQuGeorgeW.WoodruffSchoolofMechanicalEngineering
2、,GeorgiaInstituteofTechnology,Atlanta,Georgia30332-0405,USAReceived21November2006;revisedmanuscriptreceived10April2007;published1June2007Inthispaper,amethodcombiningthestressandstrainßuctuationformulawiththeelasticbathmethodisproposedtocalculatetheelasticconstants.
3、Comparedtothetraditionalmethodofstandardßuctuationformula,thenewmethodshowsmuchbetterconvergence.ThesigniÞcanceisbasedononeofthebeneÞtsofelasticbathmethod,wherethethermalstrainsofmaterialscanbeampliÞedorattenuatedbyappropriatechoiceofelasticconstantsofthebath.Results
4、obtainedwithanearest-neighborLennard-JonesfcccrystalindicatethatthecombinationmethodisconsiderablymoreefÞcientthanusingitscomponenttechniqueseparately.DOI:10.1103/PhysRevB.75.214101PACSnumbers:62.20.Dc,07.05.Tp,02.70.NsI.INTRODUCTIONingtheadvantagesofthesetwomethod
5、swasproposedtoperformMDsimulationsinvariousisothermal-isobaricTheessenceoftheconstitutiverelationofacertainmate-NPTensembles,thusextendinggreatlytheapplicationdo-rialisthedeterminationofitselasticconstants.Oncedeter-mainsofMDsimulations.Thecalculationofelasticcon-m
6、ined,theseconstantsprovideawaytolinktheloadingonstantsusingMDmethodthenbecomespossible.thematerialtoitsresponse.Anotheruseoftheelasticcon-Thecommonwaystocalculatetheelasticconstantsde-stantsintheatomicsimulationresearchistoserveasaprob-pendontheßuctuationtechniques3Ð
7、5inNPTensemble.Foringoftheinteratomicforcesemployed,1wherethecalculatedexample,theisothermalelasticconstanttensorcanbeob-valuesoftheseconstantsusingmolecularsimulationsaretainedintermsofthePRstrainßuctuationformula3comparedwiththeexperimentaldata.Thispropertyhasbeenw
8、idelyusedandprovedtobeanefÞcientwaytotestthekBT−1validityofthemodelandatomicpotentialfunctions.Cijkl=ijkl−ijkl,1VMo
