简介:Organiclight-emitting(OLE)materialshavebeenextensivelystudiedduetotheireasymod-ification,However,theeasycrystallizationtore-sultininstablespectralperformanceandquenchingeffectofluminescence,poorprocessabilityandlowthermalstabilityhavelimitedtheirapplications.Polyhedraloligomericsilsesquoixanes(POSS)areaclassofinorganiccompoundswithnanoscale
简介:WederivedrevisedeffectivediffusionenergybarriersfollowingtheBoltzmanndistributionassumptionforimpurityatomsinabulkmaterialundertheimpactofvariouskindsofpointdefectstorevealtheinsightsofmigrationmechanisms.Theeffectivediffusionenergybarriersofcopperimpuritiesinbulkzirconiumwerecalculatedthroughthefirstprinciplemethodunderthepresentedhypothesis.Ourresults(?E||=1.27eV,?E⊥=1.31eV)agreedwellwiththeexperimentalresults(?E||=1.54eV,?E⊥=1.60eV),whichvalidatedbulkdiffusionasthemajormechanismforcopperdiffusioninzirconium.Theeffectivediffusionenergybarrierscouldbeusedforestimatingwhetherthedefectswillacceleratethediffusionorslowthemdownbyactingastrapsoftheimpurityatoms.Ontheotherhand,thefirstprincipleresultsoftheimpuritydiffusionviadefectscouldbefurtherusedasinputsoflargerscalecomputationalsimulations,suchasMC(MonteCarlo)orPhaseFieldcalculations.
简介:异构或合成的材料的有效热传导性为在科学和工程的特定的功能是材料选择和设计的一个必要物理参数。有效热传导性重重地在部分和每个阶段的空间分发上被依靠。在这个工作,基于图象的有限元素方法(女性)被用来与不同毛孔结构计算多孔的陶艺的有效热传导性。与象理论(EMT)方程和平行建模的有效媒介那样的以前的理论模型相比,基于图象的女性的罐头与相对稳定的偏差被用于材料系统的一个大变化。基于图象的女性的计算的偏差主要来自之间的差别二维(2D)想象并且三维(3D)真实系统的结构,和一个实验被执行证实这个假设。因素影响2D和3D有效热传导性被学习由对女性说明精确性和申请条件基于图象女性。
简介:Withthebirthofgraphenewithfasnicatingproperties,noveltwo-dimensionalnanomaterialshaveobtainedconsiderabledevelopmentsinthelastdecade.Amongthem,BNnanosheetshavebeenintensivelyinvestigatedbecauseoftheirlargeelasticmodulus,highmelting-point,superbthermalconductivityandlargedirectbandgap,whichcanbeusedinultraviolet-lightemitter,