Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation
We have theoretically investigated the modeling and the structural stabilities of various Mg/MgH2 interfaces, i.e. Mg(101¯0)/MgH2(210), Mg(0001)/MgH2(101) and Mg(101¯0)/MgH2(101), and provided illuminating insights into Mg/MgH2 interface. Specifically, the main factors, which impact the interfacial...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2014-07-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4886384 |
| _version_ | 1818132890937982976 |
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| author | Jia-Jun Tang Xiao-Bao Yang Li-Juan Chen Yu-Jun Zhao |
| author_facet | Jia-Jun Tang Xiao-Bao Yang Li-Juan Chen Yu-Jun Zhao |
| author_sort | Jia-Jun Tang |
| collection | DOAJ |
| description | We have theoretically investigated the modeling and the structural stabilities of various Mg/MgH2 interfaces, i.e. Mg(101¯0)/MgH2(210), Mg(0001)/MgH2(101) and Mg(101¯0)/MgH2(101), and provided illuminating insights into Mg/MgH2 interface. Specifically, the main factors, which impact the interfacial energies, are fully considered, including surface energies of two phases, mutual lattice constants of interface model, and relative position of two phases. The surface energies of Mg and MgH2, on the one hand, are found to be greatly impacting the interfacial energies, reflected by the lowest interfacial energy of Mg(0001)/MgH2(101) which is comprised of two lowest energy surfaces. On the other hand, it is demonstrated that the mutual lattice constants and the relative position of two phases lead to variations of interfacial energies, thus influencing the interface stabilities dramatically. Moreover, the Mg-H bonding at interface is found to be the determinant of Mg/MgH2 interface stability. Lastly, interfacial and strain effects on defect formations are also studied, both of which are highly facilitating the defect formations. Our results provide a detailed insight into Mg/MgH2 interface structures and the corresponding stabilities. |
| first_indexed | 2024-12-11T08:44:01Z |
| format | Article |
| id | doaj.art-341e16451af24f66be82bdbfe0c9597f |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-11T08:44:01Z |
| publishDate | 2014-07-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-341e16451af24f66be82bdbfe0c9597f2022-12-22T01:14:11ZengAIP Publishing LLCAIP Advances2158-32262014-07-0147077101077101-1510.1063/1.4886384042406ADVModeling and stabilities of Mg/MgH2 interfaces: A first-principles investigationJia-Jun Tang0Xiao-Bao Yang1Li-Juan Chen2Yu-Jun Zhao3Department of Physics, South China University of Technology, Guangzhou 51064, ChinaDepartment of Physics, South China University of Technology, Guangzhou 51064, ChinaDepartment of Physics, South China University of Technology, Guangzhou 51064, ChinaDepartment of Physics, South China University of Technology, Guangzhou 51064, ChinaWe have theoretically investigated the modeling and the structural stabilities of various Mg/MgH2 interfaces, i.e. Mg(101¯0)/MgH2(210), Mg(0001)/MgH2(101) and Mg(101¯0)/MgH2(101), and provided illuminating insights into Mg/MgH2 interface. Specifically, the main factors, which impact the interfacial energies, are fully considered, including surface energies of two phases, mutual lattice constants of interface model, and relative position of two phases. The surface energies of Mg and MgH2, on the one hand, are found to be greatly impacting the interfacial energies, reflected by the lowest interfacial energy of Mg(0001)/MgH2(101) which is comprised of two lowest energy surfaces. On the other hand, it is demonstrated that the mutual lattice constants and the relative position of two phases lead to variations of interfacial energies, thus influencing the interface stabilities dramatically. Moreover, the Mg-H bonding at interface is found to be the determinant of Mg/MgH2 interface stability. Lastly, interfacial and strain effects on defect formations are also studied, both of which are highly facilitating the defect formations. Our results provide a detailed insight into Mg/MgH2 interface structures and the corresponding stabilities.http://dx.doi.org/10.1063/1.4886384 |
| spellingShingle | Jia-Jun Tang Xiao-Bao Yang Li-Juan Chen Yu-Jun Zhao Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation AIP Advances |
| title | Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation |
| title_full | Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation |
| title_fullStr | Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation |
| title_full_unstemmed | Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation |
| title_short | Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation |
| title_sort | modeling and stabilities of mg mgh2 interfaces a first principles investigation |
| url | http://dx.doi.org/10.1063/1.4886384 |
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