Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
In this paper, experiments were carried out on (Zr<sub>0.5</sub>Cu<sub>0.4</sub>Al<sub>0.1</sub>)<sub>100-x</sub>Nb<sub>x</sub> (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-11-01
|
| Series: | Metals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-4701/11/11/1821 |
| _version_ | 1797509345833910272 |
|---|---|
| author | Hongqing Wei Ping Zhang Yi Tang |
| author_facet | Hongqing Wei Ping Zhang Yi Tang |
| author_sort | Hongqing Wei |
| collection | DOAJ |
| description | In this paper, experiments were carried out on (Zr<sub>0.5</sub>Cu<sub>0.4</sub>Al<sub>0.1</sub>)<sub>100-x</sub>Nb<sub>x</sub> (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity. |
| first_indexed | 2024-03-10T05:16:25Z |
| format | Article |
| id | doaj.art-10d90f953c5841af8f2a97810ece5d51 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T05:16:25Z |
| publishDate | 2021-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-10d90f953c5841af8f2a97810ece5d512023-11-23T00:24:06ZengMDPI AGMetals2075-47012021-11-011111182110.3390/met11111821Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous AlloysHongqing Wei0Ping Zhang1Yi Tang2Basic Course Teaching and Research Section, College of Mechanical and Energy Engineering, Shaoyang University, Shaoyang 422000, ChinaDepartment of Mechanics, College of Civil Engineering and Mechanics, Xiangtan University, Xiangtan 411105, ChinaDepartment of Physics, School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, ChinaIn this paper, experiments were carried out on (Zr<sub>0.5</sub>Cu<sub>0.4</sub>Al<sub>0.1</sub>)<sub>100-x</sub>Nb<sub>x</sub> (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.https://www.mdpi.com/2075-4701/11/11/1821metallic glassatomic structuremechanical propertymolecular dynamics |
| spellingShingle | Hongqing Wei Ping Zhang Yi Tang Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys Metals metallic glass atomic structure mechanical property molecular dynamics |
| title | Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys |
| title_full | Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys |
| title_fullStr | Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys |
| title_full_unstemmed | Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys |
| title_short | Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys |
| title_sort | ab initio molecular dynamics study of the structure and properties of nb doped zr cu al amorphous alloys |
| topic | metallic glass atomic structure mechanical property molecular dynamics |
| url | https://www.mdpi.com/2075-4701/11/11/1821 |
| work_keys_str_mv | AT hongqingwei abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys AT pingzhang abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys AT yitang abinitiomoleculardynamicsstudyofthestructureandpropertiesofnbdopedzrcualamorphousalloys |