About this Abstract |
Meeting |
MS&T22: Materials Science & Technology
|
Symposium
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Tackling Structural Materials Challenges for Advanced Nuclear Reactors
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Presentation Title |
Atomistic Calculations and Theoretical Formulations of Thermal Vacancies in Complex Concentrated Alloys |
Author(s) |
Yongfeng Zhang, Anus Manzoor, Sean Masengale , Dilpuneet Aidhy |
On-Site Speaker (Planned) |
Yongfeng Zhang |
Abstract Scope |
Complex concentrated alloys (CCAs) are promising candidates for structural applications in future nuclear reactors for their superior resistance to irradiation damage. Understanding their irradiation behavior requires understanding the properties of basic defects such as vacancies. In this talk, atomistic methods such as density functional theory, molecular dynamics, and lattice Monte Carlo are used in conjunction with statistical mechanics theories for predicting thermal vacancy concentration and its spatial distribution. In simple metals, vacancy is a lattice imperfection with a uniform formation energy and a homogeneous distribution in bulk. In contrast, in CCAs, vacancy has preferential chemical environments in the atomic scale. The vacancy formation energy exhibits both a probability distribution and a spatial distribution dependent on the chemical ordering in bulk alloy. The probability distribution is critical for estimating the thermal vacancy concentration, and the spatial distribution is critical for elucidating the diffusion path, particularly in CCAs with short-range order. |