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Simulation of mechanical properties of AlMgB14-based compounds
发布时间:2019-12-23 点击浏览:


The State Key Lab of High Performance Ceramics and Superfine Microstructure

Structural Ceramics Engineering Research Center



Simulation of mechanical properties of AlMgB14-based compounds

SpeakerProf. Oleksiy Bystrenko 

Institute for Problems in Materials Science, National Academy of Sciences of Ukraine 







  LectureSimulation of mechanical properties of AlMgB14-based compounds 

  First principle simulations of bulk moduli for a number of XYB14-compounds (X=Al,V,Nb,Ti,Ta; Y=Mg,N,C,Si,Sc,Ti,V,Cr,Y,Zr,Nb,W,Ta) were performed in order to determine the compositions with potentially better hardness. The calculations were carried out on the basis of stress-strain approach within the framework of density functional theory with the use of ultrasoft pseudopotentials and generalized gradient approximation of exchange-correlation energy. The results of simulations indicate that the moderate increase in bulk moduli is observed for the case of replacement of Mg-atom by transitional metals of III-V groups with partially occupied d-shell. Comparative study of electronic structure of AlMgB14 and AlTaB14 has revealed in this case significant contribution of d-electrons to density of states of valence band. The ways of accurate simulation of indentation process and hardness for  multigrain composite materials on the basis of phase field models are discussed. 

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