Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides
Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides
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DOI：
10.1016/j.jnucmat.2016.06.037
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发表时间：
2016-10-01
影响因子：
3.1
通讯作者：
Grimes, R. W.
中科院分区：
文献类型：
--
作者：
Ghosh, P. S.;Kuganathan, N.;Grimes, R. W.
用分子动力学方法研究了纯ThO2、UO2和PuO2以及(Th，U)O-2和(Th，Pu)O-2混合氧化物(MOX)的熔融行为。分子动力学两相模拟计算的ThO2、UO2和PuO2的熔化温度(MT)分别在3650-3675K、3050-3075K和2800-2825K之间，与实验结果吻合较好。本文还报道了ThO2、PuO2以及(Th，U)O-2和(Th，Pu)O-2MOX的固液两相的热焓增量和密度随温度的变化。MD计算的(Th，U)O-2和(Th，Pu)O-2MOX的MT值与相图高Thoria段的理想固相线吻合较好，在(Th，Pu)O-2MOX相图中ThO2的5原子%附近有一个极小值。(C)2016爱思唯尔B.V.保留所有权利。
The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O-2 and (Th,Pu) O-2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050 -3075 K and 2800-2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O-2 and (Th,Pu)O-2 MOX are also reported. The MD calculated MT of (Th,U) O-2 and (Th,Pu)O-2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO2 in the phase diagram of (Th,Pu)O-2 MOX. (C) 2016 Elsevier B.V. All rights reserved.