Evaluation of melting point of UO2 by molecular dynamics simulation

被引：42

作者：

Arima, Tatsumi ^{[1
]}

Idemitsu, Kazuya ^{[1
]}

Inagaki, Yaohiro ^{[1
]}

Tsujita, Yuichi ^{[2
]}

Kinoshita, Motoyasu ^{[3
]}

Yakub, Eugene ^{[4
]}

机构：

[1] Kyushu Univ, Fac Engn, Fukuoka 8190395, Japan

[2] Kinki Univ, Sch Engn, Hiroshima 7392116, Japan

[3] Cent Res Inst Elect Power Ind, Nucl Power Dept, Komae, Tokyo 2018511, Japan

[4] Odessa State Econ Univ, Dept Comp Sci, UA-65082 Odessa, Ukraine

来源：

JOURNAL OF NUCLEAR MATERIALS | 2009年 / 389卷 / 01期

关键词：

MIXED-OXIDE FUEL; URANIUM-DIOXIDE; THERMAL-PROPERTIES; INTERATOMIC POTENTIALS; 2000; K; CONDUCTIVITY; TEMPERATURES; EXPANSION; (U;

D O I：

10.1016/j.jnucmat.2009.01.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The melting point of UO2 has been evaluated by molecular dynamics simulation (MD) in terms of inter-atomic potential, pressure and Schottky defect concentration. The Born-Mayer-Huggins potentials with or without a Morse potential were explored in the present study. Two-phase simulation whose supercell at the initial state consisted of solid and liquid phases gave the melting point comparable to the experimental data using the potential proposed by Yakub. The heat of fusion was determined by the difference in enthalpy at the melting point. In addition, MD calculations showed that the melting point increased with pressure applied to the system. Thus, the Clausius-Clapeyron equation was verified. Furthermore, MD calculations clarified that an addition of Schottky defects, which generated the local disorder in the UO2 crystal, lowered the melting point. (c) 2009 Elsevier B.V. All rights reserved.

引用

页码：149 / 154

页数：6

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