[1]吴长军,彭浩平,苏旭平,等.Zn-Fe-Zr三元系富锌角的第一性原理计算及热力学评估[J].常州大学学报(自然科学版),2015,(02):25-29.[doi:10.3969/j.issn.2095-0411.2015.02.006]
　WU Chang-jun,PENG Hao-ping,SU Xu-ping,et al.The Zn-Rich Corner of the Zn-Fe-Zr System: First-Principle Calculation and Thermodynamic Assessment[J].Journal of Changzhou University(Natural Science Edition),2015,(02):25-29.[doi:10.3969/j.issn.2095-0411.2015.02.006]
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Zn-Fe-Zr三元系富锌角的第一性原理计算及热力学评估()
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常州大学学报(自然科学版)[ISSN:2095-0411/CN:32-1822/N]

卷:
期数:
2015年02期
页码:
25-29
栏目:
材料科学与工程
出版日期:
2015-04-25

文章信息/Info

Title:
The Zn-Rich Corner of the Zn-Fe-Zr System: First-Principle Calculation and Thermodynamic Assessment
作者:
吴长军1; 2; 彭浩平1; 苏旭平1; 2; 3; 涂 浩1; 2
(1.江苏省材料表面科学与技术重点实验室（常州大学），江苏 常州 213164；
2.常州大学 材料科学与工程学院，江苏 常州 213164；
3.湖南省材料设计及制备技术重点实验室（湘潭大学），湖南 湘潭 411105)
Author(s):
WU Chang-jun1; 2; PENG Hao-ping1; SU Xu-ping1; 2; 3; TU Hao1; 2
(1.Jiangsu Key Laboratory of Materials Surface Science and Technology，Changzhou University，Changzhou 213164，China；
2.School of Materials Science and Engineering，Changzhou University，Changzhou 213164，China；
3.Key Laboratory of Materials Design and Preparation Technology of Hunan Province，Xiangtan University，Xiangtan 411105,China)
关键词:
第一性原理计算; ZrFe2Zn20; 相图热力学计算
Keywords:
first-principle calculation; ZrFe2Zn20; calphad
分类号:
TG 14
DOI:
10.3969/j.issn.2095-0411.2015.02.006
文献标志码:
A
摘要:
利用第一性原理计算方法，对Zr5Zn39、ZrZn22和ZrFe2Zn20进行了结构优化和总能计算，各化合物优化后的晶格常数与文献中的实验值相一致。计算得到Zr5Zn39、ZrZn22和ZrFe2Zn20在0 K时的形成焓分别-16.41、-6.13、-12.68 kJ/mol-atom。基于第一性原理计算结果和已报道的实验结果，利用Pandat软件对Zn-Fe-Zr三元系富锌角相关系进行了热力学评估，获得了描述ZrFe2Zn20的热力学模型参数，计算结果与文献中的实验结果一致。
Abstract:
Using the first-principle calculation method, the crystal structures of Zr5Zn39, ZrZn22 and ZrFe2Zn20 were geometry optimized. The optimized lattice parameters agreed well with the available experiment results. The formation enthalpies of Zr5Zn39, ZrZn22 and ZrFe2Zn20 at 0 K were calculated to be -16.41, -6.13 and -12.68 kJ/mol-atom, respectively. Based on the first-principle calculation results and the reported experimental information, the Zn-rich corner of the Zn-Fe-Zr system was thermodynamically assessed with Pandat software. The parameters to describe the ZrFe2Zn20 phase were obtained. The calculated phase diagrams agreed well with the published experimental results.

参考文献/References:


［1］Wu C J,Wang X M,Liu D,et al.Phase relationships in the Zn-rich corner of the Zn-Fe-Zr system [J]. Journal of Phase Equilibria and Diffusion,2011,32 (4):271-278.
［2]Sha C S,Liu S H,Du Y,et al.Experimental investigation and thermodynamic reassessment of the Fe-Si-Zn system [J].Calphad,2010,34 (4):405-414.
［3] Su X P,Yin F C,Li Z,et al.Thermodynamic calculation of the Fe-Zn-Si system [J]. Journal of Alloys and Compounds,2005,396(1-2):156-163.
［4]Arroyave R,Liu Z K.Thermodynamic modelling of the Zn-Zr system [J].Calphad,2006,30 (1):1-13.
［5] Jiang M,Oikawa K,Ikeshoji T,et al.Thermodynamic calculations of Fe-Zr and Fe-Zr-C systems [J]. Journal of Phase Equilibria,2001,22 (4):406-417.
［6] Jones R O,Gunnarsson O. The density functional formalism:its applications and prospects [J]. Reviews of Modern Physics,1989,61:689.
［7]曾凡江,陶小马,王陆阳,等. Al-Ce 二元合金的第一原理计算 [J].广西物理,2007,28 (1):11-13.
［8]Kresse G,Furthmler J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].Computational Materials Science,1996,6 (1):15-50.
［9]Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Physical Review Letters,1996,77 (18):3865-3868.
［10]Arroyave R,Van De Walle A,Liu Z K.First-principles calculations of the Zn-Zr system [J].Acta Materialia,2006,54 (2):473-482.
［11] Chen X A,Jeitschko W.Preparation,properties,and crystal structure of Zr5Zn39,a vacancy variant of the Ce5Mg41-type,and structure refinement of ZrZn22 [J].Journal of Solid State Chemistry,1996,121 (1):95-104.
［12] Nakano J,Malakhov D V,Yamaguchi S,et al. A full thermodynamic optimization of the Zn-Fe-Al system within the 420-500〖KG3x〗℃ temperature range \[J\].Calphad,2007,31 (1):125-140.
［13] Tang N Y,Su X P,Toguri J M.Experimental study and thermodynamic assessment of the Zn-Fe-Ni system [J].Calphad,2001,25 (2):267-277.

备注/Memo

备注/Memo:
国家自然科学基金资助项目（51271040）。
更新日期/Last Update: 2015-05-20