材料科学
微晶
可塑性
位错
凝聚态物理
相变
晶界
原子间势
Atom(片上系统)
分子动力学
复合材料
热力学
相(物质)
结晶学
微观结构
冶金
物理
计算化学
化学
量子力学
嵌入式系统
计算机科学
作者
Nina Gunkelmann,Eduardo M. Bringa,Keonwook Kang,Graeme J. Ackland,Carlos J. Ruestes,Herbert M. Urbassek
出处
期刊:Physical Review B
[American Physical Society]
日期:2012-10-16
卷期号:86 (14)
被引量:102
标识
DOI:10.1103/physrevb.86.144111
摘要
Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single crystals, defective single crystals, or polycrystals. However, experiments in polycrystals do show clear evidence for plasticity. Here we study homogeneous uniaxial compression of polycrystalline Fe using several interatomic potentials: three embedded-atom-model potentials and one modified embedded-atom-model potential. We analyze grain-boundary rotation and dislocation activity, and find that the amount of dislocation activity as a function of strain depends greatly on the potential used. This variation can be explained in terms of the dislocation properties, calculated in this work for each of these potentials.
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