The effect of additional element dissolving on the solid solubility of Zn in Mg alloy: A first-principles prediction strategy
| Autor: | Xitao Wang, Suqing Zhang, Tangpeng Ma, Jingrui Zhao, Guochen Zhao, Jixue Zhou, Kaiming Cheng, Jingyu Qin, Chengwei Zhan, Jin Wang |
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| Rok vydání: | 2021 |
| Předmět: |
Work (thermodynamics)
Materials science Period (periodic table) Solid solubility Precipitation (chemistry) Mechanical Engineering Alloy Metals and Alloys Thermodynamics 02 engineering and technology engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Metal Mechanics of Materials visual_art Materials Chemistry engineering visual_art.visual_art_medium 0210 nano-technology Ternary operation Dissolution |
| Zdroj: | Journal of Alloys and Compounds. 877:160312 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2021.160312 |
| Popis: | The solid solubility of Zn is an important factor for designing the Mg-Zn based alloy. This work aims at developing a strategy to predict the effect of additional element dissolving on the solid solubility of Zn in Mg alloy based on the first-principles calculation. The strategy is composed of two criteria. The behaviors of X in controlling the lattice distortion and energy fluctuation caused by Zn-Mg interaction are investigated as the main criterion, and the precipitation of Zn accelerated by Zn-X interaction is further examined as the supplementary criterion. After considering the metallic elements across the periodic table (period II to VI), Ca is recommended as the element enhancing the solid solubility of Zn and the others are recommended as the elements reducing the solid solubility, which has a considerable agreement with the available thermodynamic assessments. The first-principles strategy suggests that an element X enhancing the solid solubility of Zn in Mg alloy should satisfy two conditions. Firstly, X can provide the opposite geometric and energetic effect of single Zn on Mg host, and secondly, there is no attractive interaction between Zn and X. This work explores a pathway for extending Hume-Rothery rules from the binary alloy system to the ternary, which serves the development of alloy design theory. |
| Databáze: | OpenAIRE |
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