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- W3111423265 endingPage "152714" @default.
- W3111423265 startingPage "152714" @default.
- W3111423265 abstract "Uranium (U) is often alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize the high-temperature body-centered cubic γ phase of uranium for use in nuclear reactors. However, relatively little experimental or computational investigation has centered on γ -U, largely due to the mechanical instability of this phase at room temperature. This is particularly problematic for density functional theory calculations that typically investigate 0 K properties. However, ab initio molecular dynamics (AIMD) allows for quantum mechanical-based calculations to be performed at non-zero temperatures. In this work, AIMD simulations are performed to calculate the equilibrium volume for the γ phase of U from 900 K to 1400 K. Utilizing the volume at each temperature, the bulk modulus, the radial distribution function, the interstitial and vacancy formation energies, and the diffusion coefficients are determined." @default.
- W3111423265 created "2020-12-21" @default.
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- W3111423265 date "2021-03-01" @default.
- W3111423265 modified "2023-10-11" @default.
- W3111423265 title "Ab initio molecular dynamics investigation of point defects in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.svg><mml:mi>γ</mml:mi></mml:math>-U" @default.
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- W3111423265 doi "https://doi.org/10.1016/j.jnucmat.2020.152714" @default.
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