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杨劼人,王虎,胡锐,张璠,李双明,刘毅,罗锡明.单晶铱取向有关的拉伸变形行为的原子尺度模拟[J].稀有金属材料与工程(英文),2019,48(5):1380~1385.[Yang Jieren,Wang Hu,Hu Rui,Zhang Fan,Li Shuangming,Liu Yi and Luo Ximing.Atomistic Simulation of the Orientation-dependent Tension Deformation Behavior of Single Crystal Iridium[J].Rare Metal Materials and Engineering,2019,48(5):1380~1385.]
Atomistic Simulation of the Orientation-dependent Tension Deformation Behavior of Single Crystal Iridium
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Received:December 25, 2017  Revised:March 26, 2019
DOI:
Key words: single crystal iridium  molecular dynamics  tensile deformation  crystallographic orientation
Foundation item:国家自然科学基金项目(面上项目,重点项目,重大项目)
Author NameAffiliation
Yang Jieren,Wang Hu,Hu Rui,Zhang Fan,Li Shuangming,Liu Yi and Luo Ximing  
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Abstract:
      Single crystal iridium exhibits anomalous deformation behaviors in contrast to other fcc-metals and its intrinsic deformation mechanism remains controversial. To investigate the deformation behaviors and underlying deformation mechanisms with respect to crystallographic orientations in single crystal iridium, molecular dynamics simulations were performed at 1 K. Bulk single crystal iridium with different loading axis orientations of [100], [110] and [111] has been considered in current study. Atomic simulation results showed that the on the stress–strain curves differed significantly between crystallographic orientations. And the mechanical properties including elastic modulus, yield stress, ultimate tensile stress and elongation more or less differed between crystallographic orientations owing to different deformation mechanisms. Under tensile loading, [100] oriented single crystal iridium deformed predominantly by dislocations glide with partial vacancies coalescence involved, while plastic deformation in [110] oriented single crystal iridium was initiated by stacking faults. Nevertheless, [111] oriented single crystal iridium underwent little plastic deformation before breaking.