铀
碳化物
表面能
材料科学
密度泛函理论
核燃料
曲面(拓扑)
冶金
化学
复合材料
核化学
计算化学
几何学
数学
作者
Zhi-Gang Mei,Bei Ye,Abdellatif M. Yacout,Benjamin Beeler,Yipeng Gao
标识
DOI:10.1016/j.jnucmat.2020.152257
摘要
Uranium carbides have attracted renewed interest as advanced nuclear fuels for Generation IV reactors. As an important property required for gas bubble modeling in nuclear fuels, the surface energy of uranium carbides is scarce in literature. In this work, we study the surface properties of uranium carbides by first-principles density functional theory calculations. Surface orientations with maximum Miller index up to 3, 2 and 2 are investigated for UC, U2C3 and α-UC2, respectively. By studying the effects of surface termination and chemical potential on surface energy, we identify the factors that determines the surface stability. From the calculated surface energies, the surface properties of uranium carbide single crystals are obtained from Wulff construction, including equilibrium morphology, dominant surface orientation and area weighted surface energy.
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