Molecular dynamics study of the effect of helium on the heat transfer performance of tungsten
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摘要: 采用分子动力学方法研究了氦辐照对金属钨传热性能的影响，从原子尺度分析了单晶钨与多晶钨的热导率随氦含量的变化及其微观机理。结果表明：随着氦原子从0增加至500，钨中的缺陷对数目呈先增加后减少的趋势，单晶钨中氦原子为230个时缺陷对数目达到峰值123，多晶钨中氦原子为480个时缺陷对数目达到峰值124；钨金属的晶体结构从bcc转变为bcc、fcc和hcp等多种结构共存。钨的热导率随氦含量增加波动明显，总体呈非线性减小趋势，在氦含量为0.75%时，单晶钨和多晶钨的热导率分别下降1.44%和1.3%。氦辐照下钨金属内缺陷的产生、聚集及晶体结构的变化是其热导率下降的主要原因。Abstract: The effect of helium radiation on the heat transfer performance of tungsten was studied using molecular dynamics method. The changes of thermal conductivity of single crystal tungsten and polycrystalline tungsten with helium content as well as the microscopic mechanism were analyzed at the atomic scale. The results show that, as the number of helium atom increases from 0 to 500, the number of defect pairs in tungsten increases first and then decreases. When the number of helium atom in single crystal tungsten is 230, the defect pair reaches a peak of 123. In polycrystalline tungsten, the number of defect pairs reaches a peak of 124 at 480 helium atoms. The lattice structure of tungsten changes from bcc to coexistence of bcc, fcc and hcp. The thermal conductivity of tungsten fluctuates significantly with the increasing helium content, which shows a trend of nonlinear decrease in general. When the helium content is 0.75%, the thermal conductivities of single crystal tungsten and polycrystalline tungsten decrease by 1.44% and 1.3%, respectively. The creation and aggregation of point defects as well as the change of crystal structure induced by helium radiation are responsible for the decrease of thermal conductivity of tungsten.
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图 3 钨中的缺陷对数目随氦原子增加的变化
Figure 3. The number of defect pairs in tungsten varies with the increasing helium atoms
图 5 300个氦原子时钨的温度剖面
Figure 5. Temperature profiles of tungsten when the number of helium atoms is 300
图 6 钨金属的热导率随氦含量的变化
Figure 6. Change of tungsten thermal conductivity with helium content
表 1 钨晶格异变数随氦含量的变化
Table 1. Number of tungsten lattice anomaly with helium content
helium content/% number of structural variation of W lattice 0.2 119 0.4 161 0.6 171 
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