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1、SimpleandaccuratemodeloffracturetoughnessofsolidsHaiyangNiu1,ShiweiNiu2,yandArtemR.Oganov3;4;5z1DepartmentofGeosciencesandCenterforMaterialsbyDesign,InstituteforAdvancedComputationalScience,StateUniversityofNewYork,StonyBrook,NY,11794-2100,USA.2MiningTechnology
2、Institute,TaiyuanUniversityofTechnology,Taiyuan,030024,China3SkolkovoInstituteofScienceandTechnology,SkolkovoInnovationCenter,143026,4NobelStreet,Moscow,Russia.4MoscowInstituteofPhysicsandTechnology,141700,9Institutskylane,Dolgoprudny,Russia.and5InternationalCen
3、terforMaterialsDiscovery,NorthwesternPolytechnicalUniversity,Xian,710072,China.(Dated:May16,2018)FracturetoughnessKICplaysanimportantroleinmaterialsdesign.Alongwithnumerousex-perimentalmethodstomeasurefracturetoughnessofmaterials,itsunderstandingandtheoreticalpr
4、edictionisveryimportant.However,theoreticalpredictionoffracturetoughnessischallenging.Byinvestigatingthecorrelationbetweenfracturetoughnessandelasticpropertiesofmaterials,wehaveconstructedafracturetoughnessmodelforcovalentandioniccrystals.Furthermore,byintro-duc
5、inganenhancementfactor,whichisdeterminedbythedensityofstatesattheFermilevelandatomicelectronegativities,wehaveconstructedauniversalmodeloffracturetoughnessforcovalentandioniccrystals,metalsandintermetallics.Thepredictedfracturetoughnessesareingoodagree-mentwithe
6、xperimentalvaluesforaseriesofmaterials.Alltheparametersintheproposedmodeloffracturetoughnesscanbeobtainedfrom rst-principlescalculations,whichmakesitsuitableforpracticalapplications.FracturetoughnessKICmeasurestheresistanceofaofbondstrength,otherresearchershavep
7、roposedrobustmaterialagainstcrackpropagation,andisoneofthehardnessmodelsforcovalent[14]andioniccrystals[15].mostimportantmechanicalpropertiesofmaterials[1].Thisinspiredustoconsiderwhetheritispossibletocon-Forexample,materialsusedindrillingbitsorinbal-structamode
8、loffracturetoughnessbasedontheelasticlisticvestshouldpossesnotonlyhighhardness,butalsoandelectronicpropertiesofmaterials.highfracturetoughness.Themostwidelyusedmateri
