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A ct a M at er i al i a 71 ( 2014)220233 www. el s evi er . com / l ocat e/ act am at

Gr adi entul t r anegr ai ned t i t ani um :C om put at i onals t udy ofm echani caland dam age behavi or
H ongs heng Li u ,Leon M i s hnaevs ky Jr .
D epar t m entofW i nd Ener gy,Techni calU ni ver s i t y ofD enm ar k,R i s C am pus ,Fr eder i ks bor gvej399,D K 4000 R os ki l de,D enm ar k R ecei ved 12 N ovem ber 2013;r ecei ved i nr evi s ed f or m 9 M ar ch 2014;accept ed 10 M ar ch 2014

A bs t r act A com put at i onalm odeloful t r anegr ai ned ( U FG )t i t ani um w i t hr andom and gr adi entdi s t r i but i on bas ed on V or onoit es s el l at i on and t hecom pos i t em odelofnanom at er i al si sdevel oped.Thee ectofgr ai ns i ze,nonequi l i br i um s t at eoft hegr ai n boundar y phas e( char act er i zed by t he i ni t i aldi s l ocat i on dens i t y and di us i on coe ci ent )and gr adi entofgr ai ns i zeson t he m echani calbehavi orand dam age i ni t i at i on oft heU FG t i t ani um ar es t udi ed i n num er i calexper i m ent s .U s i ng com put at i onalexper i m ent s ,t heaut hor sdet er mi ned t hel i kel y dam age cr i t er i on ( di s l ocat i onbas ed m odel )and f ound s ever ale ect st hatcan pos i t i vel yi nuence t he m echani calr es pons e and s t r engt h ofU FG t i t ani um ( hom ogenei t y ofgr ai ns i zes ,di s per s oi ds / pr eci pi t at esi n gr ai n boundar i esand i ni t i aldi s l ocat i on dens i t yi n gr ai n boundar i es ) .I ti ss how n t hatt he hom ogeneous s t r uct ur es ofU FG t i t ani um ens ur e hi gher yi el ds t r es s and l ow er l i kel i hood ofdam age t han gr adi ents t r uct ur es .The avai l abi l i t y ofdi s per s oi dsorpr eci pi t at esi n U FG t i t ani um changesi t sdam age m echani s m sand del ayst he evol ut i on ofdam age. 2014 A ct a M at er i al i aI nc.Publ i s hed by El s evi er Lt d.A l lr i ght sr es er ved.

K eywor ds :Ul t r anegr ai ned t i t ani um ;N onequi l i br i um gr ai n boundar y;D i s l ocat i on dens i t y;Fi ni t e el em ents i m ul at i on

1.I nt r oduct i on Ti t ani um i s a ver y pr om i s i ng m at er i al f or dent al and ot heri m pl ant s ,yett he hi gh r equi r em ent sofi m pl antpr oper t i es have l ed t o cal l st o enhance t he pr oper t i es of t i t ani um , us i ng nanos t r uct ur i ng and, i n par t i cul ar ,s ever e pl as t i c def or m at i on ( SPD ) t echnol ogy. N anos t r uct ur i ng t echnol ogy al l ow s t he f abr i cat i on of m at er i al st hat di er f r om neat coar s egr ai ned m at er i alnot onl yi nt hei r gr ai n s i zes , but al s o i n a num ber of ot her s t r uct ur al f eat ur es [ 19] .Thepecul i ar i t y m os tof t en m ent i oned i st hehi gh cont ent of gr ai n boundar i es ( G B) i n nanogr ai ned and ul t r anegr ai ned ( U FG )m at er i al .A not her pecul i ar i t y ofU FG and nano m et al s( w hi ch pr ovokes w i de di s cus s i on) i st he nonequi l i br i um s t at e of t hes eGB [ 4, 6] .Fur t her ,t he r eal
C or r es pondi ng aut hor s . Em ai laddr es s :l em i @ dt u. dk ( L.M i s hnaevs ky Jr . ) .

nanos t r uct ur i ng t echnol ogi es cannotal w ays ens ur ei deal l y hom ogeneous s t r uct ur es .R at her ,t he r egi ons w i t hs m al l er and l ar ger gr ai ns ar e obs er ved i n nanom at er i al . Thus ,t he ques t i on ar i s es :how do t he pecul i ar i t i esoft he s t r uct ur es of U FG and nanom at er i al s i nuence t hei r m echani calpr oper t i es and s t r engt h,bot ht aken al one and i n com bi nat i on? The goal of t hi s paper i st o i nves t i gat e t he e ect of t he cont ent of G B,nonequi l i br i um s t at e of G B, i nhom ogeneous gr adi ent di s t r i but i on of gr ai ns and avai l abi l i t y ofpr eci pi t at esi n U FG t i t ani um on i t sm echani calbehavi or and s t r engt h. To do t hi s ,t he aut hor s devel oped a s er i es ofcom put at i onalm i cr om echani calm odel sofU FG Ti ,bas ed on V or onoi t es s el l at i on and t aki ng i nt o account t he di s l ocat i on m echani s m sofdef or m at i on.V ar yi ng t he gr ai ns i zes ,gr ai n di s t r i but i ons ,di us i on coe ci ent s and di s l ocat i on dens i t y i n G B as w el last he degr ee ofs t r uct ur algr adi entand pr eci pi t at e di s t r i but i on,t he aut hor s anal yzed t he e ectoft he

ht t p: / / dx. doi . or g/ 10. 1016/ j . act am at . 2014. 03. 017 13596454/ 2014 A ct a M at er i al i aI nc.Publ i s hed by El s evi er Lt d.A l lr i ght sr es er ved.