Energetic study of the defect structure of zircon as a host   form for nuclear waste

HE Yong

doi:null

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Energetic study of the defect structure of zircon as a host form for nuclear waste

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- Energetic study of the defect structure of zircon as a host form for nuclear waste
- NUCLEAR TECHNIQUES Issue 9, (2001)
- 作者机构：
  
  1. 中国地质大学材料科学与化学工程学院
  2. New York State College of Ceramics at Alfred University,武汉,430074
  3. ,USA
- 作者简介：
- 基金信息：
- DOI：
  CLC： O614
- Published：01 September 2001
- 稿件说明：
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[1]何涌,Cormack A N.作为核废料载体锆石缺陷结构的能量学研究[J].核技术,2001(09):791-797.

HE Yong. Energetic study of the defect structure of zircon as a host form for nuclear waste[J]. Nuclear techniques, 2001, (9): 791-797.
[1]何涌,Cormack A N.作为核废料载体锆石缺陷结构的能量学研究[J].核技术,2001(09):791-797. DOI：

HE Yong. Energetic study of the defect structure of zircon as a host form for nuclear waste[J]. Nuclear techniques, 2001, (9): 791-797. DOI：

摘要

用原子模拟技术拟合锆石某些物理性质的实验值获得了锆石平衡结构模型的势能参数。在锆石平衡结构的基础上

结构中基本点缺陷及其形成能和结构无序态及其形成能得到了详细研究。锆石中Pu、U和Th与Zr的类质同象替代方式及其类质同象形成热的研究发现

组分为Pu75mol%—Zr2 5mol%处存在一不混溶间隔

这表明锆石中放射性核素的荷载量应小于5 0mol%

Abstract

A set of potential parameters for modeling zircon structure by atomistic simulation techniques was obtained in this paper. A reasonable structure model of zircon was established by fitting important properties of zircon. Based on the equilibrium configuration

the formation energies of the basic point defects and the intrinsic disorders in zircon were calculated. The calculated heats of solution of substituting Pu for Zr in different ratios showed that there was an immiscible gap at the composition ratio (Pu 75mol%-Zr 25mol%)

which means that the amount of substituting Pu for Zr should be confinded in 50mol% when using zircon to immobilize Pu.

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