Al Mg Si合金中的第一性原理及相場計(jì)算.pdf

1、東南大學(xué)碩士學(xué)位論文AlMgSi合金中的第一性原理及相場計(jì)算姓名：朱婷申請學(xué)位級別：碩士專業(yè)：光學(xué)指導(dǎo)教師：翟亞董科20090428AbstraetAbstractA1MgSialloyswiththepropertiesofhighhardness，lightinweight，anticorrosionandsoon，extensivelyusedinautomobile，aviationanddoorwindowcontainero

2、faluminiumproductsInrecentyears，thereweremanypoizoningphenmenonsofheavymetalsInthelightofenviromentprotection，usinglightalloyshaverealisticsignificanceInthispaperweuseFirstprincipleandPhasefieldmethodsstudyAIMgSialloysTh

3、ispaperisorganizedbythreechaptersInchapterIwesimplingintroducedevelopmentofAlalloysandoverviewofAlMg—Sialloys，pointingouttherealemanypotentialapplicationandvaluesresearchofAlMgSialloysInchapterIIweintroducefundamentalpri

4、ncipleandnumericalsolutionsofphasefieldmodelings，primarylyintrducephasefieldmodelingofmicrostructureevolutionevolutionatanytimeofphasefieldequationandmechanismoffreeandinterfacialenergies，simplyintroducefkstprinciplesand

5、pseudopotential，andVASPsoftwarepackageprovidingfundationforthelaterInchapterIII，weestalishthephasefieldmodelingofAIMgSialloys，andshowGibbsenergydensitiesforthematrixphasesandtheprecipitatephases，andsupplythelowestenergie

6、sandlatticeparametersofdoped盧。phase，andillustraterelationshipbetween蘆。andaAIfcc，andobtaininterficialandelasticenergydensitiesforbothIntheend，itissummaryforOUrworkKeywords：AIMg—Sialloys；FirstPrinciple；Phase—fieldmodelingI