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中国物理学会期刊

U1–xThxO2混合燃料力学性能的分子动力学模拟

CSTR: 32037.14.aps.70.20202239

Effects of Th doping on mechanical properties of U1–xThxO2: An atomistic simulation

CSTR: 32037.14.aps.70.20202239
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  • 在二氧化铀(UO2)燃料中掺杂钍(Th)是提高其热稳定性的有效手段. 本文利用分子动力学模拟方法, 系统研究了温度与掺杂浓度对U1–xThxO2混合燃料结构稳定性与力学特性的影响. 研究发现, 沿001晶向单轴拉伸可观察到混合燃料由初始面心立方结构的萤石相转化为具有低对称结构的scrutinyite相的特殊相变. 混合燃料体系的力学性能强烈依赖于温度与掺杂浓度, 弹性模量和断裂应力随温度的升高而减小, 断裂应变随温度的升高呈增加趋势. 当掺杂浓度小于0.1时, 弹性模量呈下降趋势, 而掺杂浓度高于0.1时, 弹性模量呈增加趋势. 断裂应力随掺杂浓度的增加而增加, 断裂应变则减小. 不同掺杂浓度下混合燃料体系均表现脆性断裂特性, 多晶样品中发生脆性沿晶断裂. 本文的研究结果可为UO2燃料的掺杂改性提供力学性能上的理论指导.

     

    Since thorium (Th) owns high conversion ratio in thermal neutron spectrum, high melting temperature, high thermal conductivity and good corrosion resistance in high-temperature water, it can be doped into UO2 based fuel to initiate the fission reaction, and improve the physical properties of UO2. Owing to the challenging experimental conditions and technologies, molecular dynamics (MD) simulations are conducted to investigate the influences of Th doping on the mechanical properties of U1–xThxO2. The phase transition from initial fluorite structure to the metastable scrutinyite phase when loading along the 001 direction is observed, which accords well with the previous density functional theory calculations. However, if U1–xThxO2 is loaded along the 111 direction, only brittle fracture is observed. It is found that both the elastic modulus and fracture stress decrease linearly with elevating temperature but the fracture strain increases. As the Th concentration increases from 0 to 0.55, the elastic modulus first decreases and then increases; if the Th concentration is larger than 0.1, the fracture stress increases and the fracture strain decreases monotonically. The cracks are nucleated with an angle of 45º to the loading direction, propagate rapidly, and are characteristic of brittle fracture, which accords well with the classical failure criteria and experimental results for brittle materials. By comparison, the uniaxial tensile loading is also performed for polycrystalline U1–xThxO2. It is found that the elastic modulus and fracture stress decrease as the temperature increases. However, the elastic modulus is not sensitive to the Th concentration and the fracture increases as the Th concentration increases. The brittle intergranular fracture is observed in each of all polycrystalline samples. The obtained physical parameters are useful for designing the fuels in nuclear reactors.

     

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