The use of atomic level stress to characterize the structure of irradiated iron

The behaviour of irradiated material near a primary knock on atom immediately after impact is of great importance for designing reactor materials. Currently, molecular dynamics simulations with classical force fields provide the foundation for understanding the resulting cascade. However, modern den...

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Bibliographic Details
Published in:Journal of physics. Conference series 2012-12, Vol.402 (1), p.12010-6
Main Authors: Ojha, Madhusudan, Nicholson, D M, Odbadrakh, Kh, Radhakrishnan, Bala, Stoller, R E, Egami, Takeshi
Format: Article
Language:English
Subjects:
Atomic structure
Cascades
Density
Electronics
First principles
Iron
Irradiation
Mathematical analysis
Molecular dynamics
Physics
Reactor materials
Stresses
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Summary:The behaviour of irradiated material near a primary knock on atom immediately after impact is of great importance for designing reactor materials. Currently, molecular dynamics simulations with classical force fields provide the foundation for understanding the resulting cascade. However, modern density functional calculations can now treat large enough numbers of atoms that they can provide additional details of the magnetic and electronic nature of irradiated samples. In this paper we calculate from first principles the atomic level stresses for an instantaneous configuration following the initiation of a low energy cascade in iron.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/402/1/012010