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Molecular dynamic simulation is performed to investigate the thermal properties of U1-xPuxO2 (x=0.07, 0.15, 0.25, 0.5) using the potential of partially ionic model at temperatures ranging from 300 to 3000 K and pressures in a range of 0-1.5 GPa. The results indicate that the lattice parameters decrease linearly with Pu ratio increasing under different temperatures. The linear expansion coefficient increases with Pu ratio increasing. The isothermal compressibility decreases with Pu ratio decreasing. In addition, the experience functions of lattice parameter and linear expansion coefficient are also derived.
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Keywords:
- molecular dynamics /
- partially ionic model /
- thermal expansion /
- isothermal compressibility
[1] Xie A D, Meng D Q, Luo D L, Ma M Z, Zhu Z H 2006 Acta Phys. Sin. 55 2180 (in Chinese) [谢安东, 蒙大桥, 罗德礼, 马美仲, 朱正和 2006 55 2180]
[2] Gao T, Wang H Y, Yi Y G, Tan M L, Zhu Z H, Sun Y, Wang X L, Fu Y B 1999 Acta Phys. Sin. 48 2222 (in Chinese) [高涛, 王红艳, 易有根, 谭明亮, 朱正和, 孙颖, 汪小琳, 傅依备 1999 48 2222]
[3] Li Q, Liu X Y, Gao T, Zhu Z H, Fu Y B, Wang X L, Sun Y 2000 Acta Phys. Chim. Sin. 16 987 (in Chinese) [李权, 刘晓亚, 高涛, 朱正和, 傅依备, 汪小琳, 孙颖 2000 物理化学学报 16 987]
[4] Gao T, Zhu Z H, Wang X L, Sun Y, Meng D Q 2004 Acta Chim. Sin. 62 454 (in Chinese) [高涛, 朱正和, 汪小琳, 孙颖, 蒙大桥 2004 化学学报 62 454]
[5] Gao T, Sun Y 1999 Acta Phys. Chim. Sin. 15 1082 (in Chinese) [高涛, 孙颖 1999 物理化学学报 15 1082]
[6] Gao T, Zhu Z H, Li G, Sun Y, Wang X L 2004 Chin. J. Chem. Phys. 5 554 (in Chinese) [高涛, 朱正和, 李赣, 孙颖, 汪小琳 2004 化学 5 554]
[7] Wang H Y, Gao T, Yi Y G, Tan M L, Zhu Z H, Fu Y B, Wang X L, Sun Y 1999 Acta Phys. Sin. 48 2215 (in Chinese) [王红艳, 高涛, 易有根, 谭明亮, 朱正和, 傅依备, 汪小琳, 孙颖 1999 48 2215]
[8] Chu M F, Meng D Q, Lai X C, L X C, Bai B, Zhang Y B 2009 Acta Phys. Sin. 58 4895 (in Chinese) [褚明福, 蒙大桥, 赖新春, 吕学超, 白彬, 张永彬 2009 58 4895]
[9] Guo Y, Ai J J, Gao T, Ao B Y 2013 Chin. Phys. B 22 057103
[10] Yamada K, Kurosaki K, Uno M, Yamanaka S 2000 J. Alloy. Compd. 307 1
[11] Tiwary P, van de Walle A, Jeon B, Gronbech-Jensen N 2011 Phys. Rev. B 83 094104
[12] Minamoto S, Kato M, Konashi K, Kawazoe Y 2009 J. Nucl. Mater. 385 18
[13] Morelona N D, Ghaleba D, Delaye J M, van Brutzela L 2003 Phil. Mag. 83 1533
[14] Arima T, Yamasaki S, Inagaki Y, Idemitsu K 2005 J. Alloy. Compd. 400 43
[15] Martin D G 1988 J. Nucl. Mater. 152 94
[16] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2011 J. Nucl. Mater. 419 217
[17] Kurosaki K, Yamada K, Uno M, Yamanaka S, Yamamoto K, Namekawa T 2011 J. Nucl. Mater. 294 160
[18] Carbajo J J, Yoder L G, Popov S G, Ivanov V K 2001 J. Nucl. Mater. 299 181
[19] Basak C B, Kolokol A S 2012 J. Am. Ceram. Soc. 95 1435
[20] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2007 ISJAEE 8 43
[21] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2007 ISJAEE 5 86
[22] Hoover W G 1985 Phys. Rev. A 34 2499
[23] Melchionna S, Ciccotti G, Holian B L 1993 Mol. Phys. 78 533
[24] Ewald P 1921 Ann. Phys. 64 253
[25] Wan M J, Zhang L, Du J G, Huang D H, Wang L L, Gang G 2012 Physica B 407 4595
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[1] Xie A D, Meng D Q, Luo D L, Ma M Z, Zhu Z H 2006 Acta Phys. Sin. 55 2180 (in Chinese) [谢安东, 蒙大桥, 罗德礼, 马美仲, 朱正和 2006 55 2180]
[2] Gao T, Wang H Y, Yi Y G, Tan M L, Zhu Z H, Sun Y, Wang X L, Fu Y B 1999 Acta Phys. Sin. 48 2222 (in Chinese) [高涛, 王红艳, 易有根, 谭明亮, 朱正和, 孙颖, 汪小琳, 傅依备 1999 48 2222]
[3] Li Q, Liu X Y, Gao T, Zhu Z H, Fu Y B, Wang X L, Sun Y 2000 Acta Phys. Chim. Sin. 16 987 (in Chinese) [李权, 刘晓亚, 高涛, 朱正和, 傅依备, 汪小琳, 孙颖 2000 物理化学学报 16 987]
[4] Gao T, Zhu Z H, Wang X L, Sun Y, Meng D Q 2004 Acta Chim. Sin. 62 454 (in Chinese) [高涛, 朱正和, 汪小琳, 孙颖, 蒙大桥 2004 化学学报 62 454]
[5] Gao T, Sun Y 1999 Acta Phys. Chim. Sin. 15 1082 (in Chinese) [高涛, 孙颖 1999 物理化学学报 15 1082]
[6] Gao T, Zhu Z H, Li G, Sun Y, Wang X L 2004 Chin. J. Chem. Phys. 5 554 (in Chinese) [高涛, 朱正和, 李赣, 孙颖, 汪小琳 2004 化学 5 554]
[7] Wang H Y, Gao T, Yi Y G, Tan M L, Zhu Z H, Fu Y B, Wang X L, Sun Y 1999 Acta Phys. Sin. 48 2215 (in Chinese) [王红艳, 高涛, 易有根, 谭明亮, 朱正和, 傅依备, 汪小琳, 孙颖 1999 48 2215]
[8] Chu M F, Meng D Q, Lai X C, L X C, Bai B, Zhang Y B 2009 Acta Phys. Sin. 58 4895 (in Chinese) [褚明福, 蒙大桥, 赖新春, 吕学超, 白彬, 张永彬 2009 58 4895]
[9] Guo Y, Ai J J, Gao T, Ao B Y 2013 Chin. Phys. B 22 057103
[10] Yamada K, Kurosaki K, Uno M, Yamanaka S 2000 J. Alloy. Compd. 307 1
[11] Tiwary P, van de Walle A, Jeon B, Gronbech-Jensen N 2011 Phys. Rev. B 83 094104
[12] Minamoto S, Kato M, Konashi K, Kawazoe Y 2009 J. Nucl. Mater. 385 18
[13] Morelona N D, Ghaleba D, Delaye J M, van Brutzela L 2003 Phil. Mag. 83 1533
[14] Arima T, Yamasaki S, Inagaki Y, Idemitsu K 2005 J. Alloy. Compd. 400 43
[15] Martin D G 1988 J. Nucl. Mater. 152 94
[16] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2011 J. Nucl. Mater. 419 217
[17] Kurosaki K, Yamada K, Uno M, Yamanaka S, Yamamoto K, Namekawa T 2011 J. Nucl. Mater. 294 160
[18] Carbajo J J, Yoder L G, Popov S G, Ivanov V K 2001 J. Nucl. Mater. 299 181
[19] Basak C B, Kolokol A S 2012 J. Am. Ceram. Soc. 95 1435
[20] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2007 ISJAEE 8 43
[21] Potashnikov S I, Boyarchenkov A S, Nekrasov K A, Kupryazhkin A Y 2007 ISJAEE 5 86
[22] Hoover W G 1985 Phys. Rev. A 34 2499
[23] Melchionna S, Ciccotti G, Holian B L 1993 Mol. Phys. 78 533
[24] Ewald P 1921 Ann. Phys. 64 253
[25] Wan M J, Zhang L, Du J G, Huang D H, Wang L L, Gang G 2012 Physica B 407 4595
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