半導(dǎo)體材料Si力學(xué)性能及點(diǎn)缺陷運(yùn)動(dòng)的分子動(dòng)力學(xué)模擬.pdf

1、大連理工大學(xué)碩士學(xué)位論文半導(dǎo)體材料Si力學(xué)性能及點(diǎn)缺陷運(yùn)動(dòng)的分子動(dòng)力學(xué)模擬姓名：溫宇申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：材料加工工程指導(dǎo)教師：姚曼王旭東20080601半導(dǎo)體材料Si力學(xué)性能及點(diǎn)缺陷運(yùn)動(dòng)的分子動(dòng)力MoleculardynamicssimulationofmechanicalpropertiesanddefectmovementofsemiconductormaterialSiAbstract朋豫designandprediction

2、ofthecrystalstructuresandpropertiesofmaterialsaidedbycomputerscanbeachievedthroughnumericalsimulationItiSthemainresearch凡ldirectionofthecurrentmaterialfieldTherehavebeenextensiveapplicationsinmanyfieldsforthesemiconducto

3、rmaterialSiduetoitsexcellentmechanicalproperties、easygrowingthelargeandhi曲一puritycrystaletcBut，therearestillmanyunresolvedproblemsintheaspectsofmicrostructures，mechanicalpropertiesanddefectmovementduetolimitationsinresea

4、rchmethodThemechanicalpropertiesanddefectmovementofSihasbeeninvestigatedbymoleculardynamicssimulation(MD)andthecodeGULPinthisworkanditiShelpfulforfurtherunderstandingofthemicrostructureofSi。Firstlythepresentstatusandrese

5、archprogressofthesemiconductormaterialSi如eimoortanceofcomputerinmaterialdesignandthedevelopmentofcomputersimulationforSiissystematicallyreviewedMoleculardynamicssimulationandInteratomicpotentialofSiarealsoelucidatedFurth

6、ermorethecodeGULPandthemoduleofcalculationusedinthisarticlearesimplyintroducedSecondly，thecohesiveenergyandmechanicalpropertiesofSiarecalculatedusingdifferentpotentialsanddifferentparametersofpotential，thentheparameterso

7、fpotentialiSoptimized。弧eanalysisindicatesthatfordiamond—cubicSi，usingtheStillingerWeber(SW)potentialcouldobtainmorestablestructure(theminimumcohesiveenergy)andshowbetterchangeofpropertiesthanusingtheTerrsoffpotentialAnd，

8、thecohesiveenergy，latticeconstantandbuIkmodulusarealSOcalculatedbyusingthemodifiedSWparametersThenewresultiSmorereasonableandcomestobehighlyconsistentwimtheexperimentalvaluesThirdly，throughthesimulationofthevacancymoveme

9、ntalongthecrystallographyorientationsofandcrystallographyorientation，thevacancymainlymovesalongthecrystallographyorientationinSicrystalMoreover，theenergybarrier(about41eV)calculatedbyusingthemodifiedSWparametersisconsist