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The effect of carbon vacancy on the properties of ZrC by MEAM potentials

文献类型：期刊论文

作者Ouyang, Yifang4; Xiong, Meiling4; Lin, Kuixin4; Zhou, Yulu4; Chen, Hongmei4; Tao, Xiaoma4; Peng Q(彭庆)2,3; Du, Yong1
刊名CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
出版日期2024-06-01
卷号85页码:7
关键词Zr-C system MEAM potential Physical properties
ISSN号0364-5916
DOI10.1016/j.calphad.2024.102680
通讯作者Tao, Xiaoma(taoxiaoma@gxu.edu.cn)
英文摘要A novel second-nearest-neighbor (2NN) modified embedded atom method (MEAM) potential for Zr-C system has been developed. The lattice constants, formation enthalpy, mechanical properties of stoichiometric ZrC have been reproduced. The melting point from the new 2NN-MEAM potential is 3436 K, which is coincident with the experimental melting point, similar to 3530 K. The properties of sub-stoichiometric ZrCx with ordered or disordered carbon vacancy have also been examined with the new potential. The results for ordered sub-stoichiometric ZrCx agree well with the experimental data and/or first-principles calculations. The lattice parameter, elastic properties, thermodynamic properties change with the C/Zr ratio have been studied. The predicted relationships between the properties versus C/Zr ratio coincide with available experimental results. These results indicate the present 2NN-MEAM potential is suitable for atomic scale simulation of ZrC.
分类号二类
WOS关键词PHASE-STABILITY ; MECHANICAL-PROPERTIES ; MOLECULAR-DYNAMICS ; ELASTIC PROPERTIES ; ZIRCONIUM CARBIDE ; LATTICE-PARAMETER ; GROUP IVB ; SIMULATION ; CONSTANTS ; HARDNESS
资助项目National Natural Science Foundation of China[12272378] ; National Natural Science Foundation of China[11964003] ; National Natural Science Foundation of China[12364001] ; Guangxi Natural Science Foundation[2019GXNSFAA185058] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
WOS研究方向Thermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种英语
WOS记录号WOS:001216753200001
资助机构National Natural Science Foundation of China ; Guangxi Natural Science Foundation ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences
其他责任者Tao, Xiaoma
源URL[http://dspace.imech.ac.cn/handle/311007/95076]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Cent South Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China;
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
4.Guangxi Univ, Sch Phys Sci & Technol, State Key Lab Featured Met Mat & Life Cycle Safety, Nanning 530004, Peoples R China;
推荐引用方式
GB/T 7714		 Ouyang, Yifang,Xiong, Meiling,Lin, Kuixin,et al. The effect of carbon vacancy on the properties of ZrC by MEAM potentials[J]. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,2024,85:7.
APA Ouyang, Yifang.,Xiong, Meiling.,Lin, Kuixin.,Zhou, Yulu.,Chen, Hongmei.,...&Du, Yong.(2024).The effect of carbon vacancy on the properties of ZrC by MEAM potentials.CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY,85,7.
MLA Ouyang, Yifang,et al."The effect of carbon vacancy on the properties of ZrC by MEAM potentials".CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY 85(2024):7.

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来源：力学研究所

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