| The effect of carbon vacancy on the properties of ZrC by MEAM potentials | |
| Ouyang, Yifang1; Xiong, Meiling1; Lin, Kuixin1; Zhou, Yulu1; Chen, Hongmei1; Tao, Xiaoma1; Peng Q(彭庆)2,3; Du, Yong4 | |
| Corresponding Author | Tao, Xiaoma([email protected]) |
| Source Publication | CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
 |
| 2024-06-01 | |
| Volume | 85Pages:7 |
| ISSN | 0364-5916 |
| Abstract | 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. |
| Keyword | Zr-C system MEAM potential Physical properties |
| DOI | 10.1016/j.calphad.2024.102680 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001216753200001 |
| WOS Keyword | PHASE-STABILITY ; MECHANICAL-PROPERTIES ; MOLECULAR-DYNAMICS ; ELASTIC PROPERTIES ; ZIRCONIUM CARBIDE ; LATTICE-PARAMETER ; GROUP IVB ; SIMULATION ; CONSTANTS ; HARDNESS |
| WOS Research Area | Thermodynamics ; Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Thermodynamics ; Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| Funding Project | 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] |
| Funding Organization | National Natural Science Foundation of China ; Guangxi Natural Science Foundation ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Tao, Xiaoma |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/95077 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Guangxi Univ, Sch Phys Sci & Technol, State Key Lab Featured Met Mat & Life Cycle Safety, Nanning 530004, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 4.Cent South Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China |
| Recommended Citation 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.Rp_Au:Tao, Xiaoma |
| 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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