Validating molecular dynamics with direct imaging of radiation damage debris

P. D. Lane; G. J. Galloway; R. J. Cole; M. Caffio; R. Schaub; G. J. Ackland

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Validating molecular dynamics with direct imaging of radiation damage debris

机译：通过对辐射损伤碎片进行直接成像验证分子动力学

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We present a combined experimental and simulation approach to studying the primary damage caused by ion irradiation. We have examined a surface of copper subjected to 500 eV Ar~+ ion bombardment using scanning tunnelling microscopy (STM) and observed craterlike regions of damage, with a central hole surrounded by adatoms. Molecular dynamics (MD) simulations reproduce this structure and enable us to study the formation process. We find both qualitative and quantitative agreement between the defect structures observed in STM and MD, providing a rare direct validation of the MD simulation. We observe a process in which a stress wave produces defect clusters fully formed at the surface, in contrast to the conventional bulk picture of creation, migration, and aggregation of point defects. This produces a characteristic crater structure. We also observe one-dimensional stress propagation events, which produce defects far from the initial collision and cooling of the thermal spike without self diffusion.

机译：我们提出了一种结合实验和模拟的方法来研究离子辐照引起的主要破坏。我们使用扫描隧道显微镜（STM）检查了受到500 eV Ar〜+离子轰击的铜表面，并观察到陨石坑状的损坏区域，中心孔被原子包围。分子动力学（MD）模拟重现了这种结构，使我们能够研究形成过程。我们发现在STM和MD中观察到的缺陷结构之间在定性和定量上都一致，从而为MD模拟提供了罕见的直接验证。我们观察到一个过程，其中应力波产生在表面完全形成的缺陷簇，这与点缺陷的创建，迁移和聚集的常规整体图相反。这产生了特征性的火山口结构。我们还观察到一维应力传播事件，该事件产生的缺陷与初始碰撞和热尖峰的冷却相距甚远，而没有自扩散。

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来源
《Physical review》 |2012年第9期|p.094111.1-094111.6|共6页
作者
P. D. Lane; G. J. Galloway; R. J. Cole; M. Caffio; R. Schaub; G. J. Ackland;
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作者单位

School of Physics, SUPA and CSEC, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom;

School of Physics, SUPA and CSEC, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom;

School of Physics, SUPA and CSEC, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom;

EaStCHEM School of Chemistry, University of St. Andrews, KY16 9ST, Scotland, United Kingdom;

EaStCHEM School of Chemistry, University of St. Andrews, KY16 9ST, Scotland, United Kingdom;

School of Physics, SUPA and CSEC, The University of Edinburgh, Edinburgh EH9 3JZ, Scotland, United Kingdom;

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正文语种 eng
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scanning tunneling microscopy (including chemistry induced with STM); molecular dynamics and particle methods; ion radiation effects; metals and alloys;

机译：扫描隧道显微镜（包括用STM诱导的化学反应）;分子动力学和粒子方法;离子辐射效应;金属和合金;

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Validating molecular dynamics with direct imaging of radiation damage debris

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