单晶铱取向有关的拉伸变形行为的原子尺度模拟（英文）
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摘要
单晶铱与其它面心立方金属相比表现出反常的变形行为,其本征变形断裂机制仍存在争议。本文进行分子动力学模拟研究了单晶铱在1K下沿[100]、[110]和[111]取向的拉伸变形行为。研究结果表明:单晶铱在3个取向应力-应变曲线上的变形行为差异明显。由于变形机制不同,包括弹性模量、屈服强度、抗拉强度以及延伸率在内的力学性能在几个拉伸取向上或多或少存在差异。在拉伸载荷作用下,[100]取向单晶铱变形主要通过位错滑移还有少量空位聚集;[110]取向的塑性变形由堆垛层错引起;而[111]取向单晶铱断裂前产生的塑性变形量很少。
Single crystal iridium exhibits anomalous deformation behaviors in contrast to other fcc-metals and its intrinsic deformation mechanism is still controversial. To investigate the deformation behaviors and underlying deformation mechanisms with respect to crystallographic orientations in single crystal iridium, the molecular dynamics simulations were performed at 1 K to simulate the tensile deformation behavior of bulk single crystal iridium in different loading axis orientations of [100], [110] and [111]. Atomic simulation results show that the stress-strain curves differ significantly in three crystallographic orientations. And the mechanical properties including elastic modulus, yield stress, ultimate tensile stress and elongation are more or less different in different crystallographic orientations owing to different deformation mechanisms.Under tensile loading, [100] oriented single crystal iridium deforms predominantly by dislocation slide and partial vacancy coalescence, while plastic deformation in [110] oriented single crystal iridium is initiated by stacking faults. Nevertheless,[111] oriented single crystal iridium undergoes little plastic deformation before breaking.
Single crystal iridium exhibits anomalous deformation behaviors in contrast to other fcc-metals and its intrinsic deformation mechanism is still controversial. To investigate the deformation behaviors and underlying deformation mechanisms with respect to crystallographic orientations in single crystal iridium, the molecular dynamics simulations were performed at 1 K to simulate the tensile deformation behavior of bulk single crystal iridium in different loading axis orientations of [100], [110] and [111]. Atomic simulation results show that the stress-strain curves differ significantly in three crystallographic orientations. And the mechanical properties including elastic modulus, yield stress, ultimate tensile stress and elongation are more or less different in different crystallographic orientations owing to different deformation mechanisms.Under tensile loading, [100] oriented single crystal iridium deforms predominantly by dislocation slide and partial vacancy coalescence, while plastic deformation in [110] oriented single crystal iridium is initiated by stacking faults. Nevertheless,[111] oriented single crystal iridium undergoes little plastic deformation before breaking.
引文
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29 Allen M P,Tildesley D J.Computer Simulation of Liquids[M].Oxford:Oxford University Press,1987:385
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2 Hecker S S,Rohr D L,Stein D F.Metallurgical Transactions A[J],1978,9(4):481
3 Liu Y,Liu C T,Heatherly L et al.Journal of Alloys and Compounds[J],2008,459(1):130
4 Wang Peng,Yu Jie,Zhou Xiaolong et al.Rare Metal Materials and Engineering[J],2015,44(10):2363
5 Brookes C A,Greenwood J H,Routbort J L.Journal of Applied Physics[J],1968 39(5):2391
6 Hieber H,Mordike B L,Haasen P.Platinum Metals Review[J],1964,8(3):102
7 Panfilov P,Yermakov A,Antonova O V et al.Platinum Metals Review[J],2009,53(3):138
8 Panfilov P,Yermakov A.Platinum Metals Review[J],2001,45(4):176
9 Yermakov A,Panfilov P,Adamesku R.Journal of Materials Science Letters[J],1990,9(6):696
10 Panfilov P.Journal of Materials Science[J],2007,42(19):8230
11 Sainath G,Choudhary B K.Computational Materials Science[J],2016,111:406
12 Yuan Lin,Jing Peng,Shan Debin et al.Philosophical Magazine[J],2016,98(22):2397
13 Ikeda H,Qi Y,Cagin T et al.Physical Review Letters[J],1999,82(14):2900
14 Sturgeon J B,Laird B B.Physical Review B[J],2000,62(22):14 720
15 Yang Zhenyu,Lu Zixing,Zhao Yapu.Computational Materials Science[J],2009,46(1):142
16 Kondo Y,Takayanagi K.Science[J],2000,289(5479):606
17 Liu Yunhong,Zhao Jianwei.Computational Materials Science[J],2011,50(4):1418
18 Gao Yajun,Wang Hongbo,Zhao Jianwei et al.Computational Materials Science[J],2011,50(10):3032
19 Liu Y H,Wang F Y,Zhao J W et al.Physical Chemistry Chemical Physics[J],2009,11(30):6514
20 Sankaranarayanan S,Bhethanabotla V R,Joseph B.Physical Review B[J],2007,76(13):134 117
21 Sun Yinlu,Sun Wei,Fu Yingqiang et al.Computational Materials Science[J],2013,79:63
22 Zhang Y,Yu D J,Wang K M.Journal of Materials Processing Technology[J],2012,28(2):164
23 Lin Yuanching,Pen Darjen.Nanotechnology[J],2007,18(39):395 705
24 Ji Changjiang,Harold S P.Nanotechnology[J],2007,18(305704):410
25 Park H S,Gall K,Zimmerman J A.Journal of the Mechanics&Physics of Solids[J],2006,54(9):1862
26 Ferah G,Colakoglu K,Ciftci Y O et al.Central European Journal of Physics[J],2007,5(2):207
27 Cawkwell M J,Nguyen-Manh D,Woodward C.Acta Materialia[J],2007,55(1):161
28 Sheng H W,Kramer M J,Cadien A et al.Physical Review B[J],2011,83(13):134 118
29 Allen M P,Tildesley D J.Computer Simulation of Liquids[M].Oxford:Oxford University Press,1987:385
30 Plimpton S.Journal of Computational Physics[J],1994,117(2):1
31 Reed T M,Gubbins K E.Applied Statistical Mechanics:Thermodynamic and Transport Properties of Fluids[M].New York:McGraw-Hill Book Company,1973:25
32 Stukowski A.Modeling and Simulation in Materials Science and Engineering[J],2010,18:15 012
33 Swope W C,Anderson H C,Berens P H et al.Journal of Chemical Physics[J],1982,76(1):637