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材料导报  2019, Vol. 33 Issue (z1): 293-296    
  金属与金属基复合材料 |
合金元素影响镁合金弹性性能的第一性原理计算研究
赵曦1,2, 于振涛1,2, 郑继明3, 余森1,2, 王昌1,2
1 西北有色金属研究院,西安 710016
2 陕西省医用金属材料重点实验室,西安 710016
3 西北大学物理学院,西安 710069
First-principles Study on Alloying Effect on Elastic Properties of Mg Alloy
ZHAO Xi1,2, YU Zhentao1,2, ZHENG Jiming3, YU Sen1,2, WANG Chang1,2
1 Northwest Institute for Nonferrous Metal Research, Xi’an 710016
2 Shaanxi Key Laboratory of Medical Metal Materials, Xi’an 710016
3 School of Physics, Northwest University, Xi’an 710069
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摘要 本工作采用基于密度泛函理论的第一性原理计算方法,研究了具有良好生物相容性的合金化元素(Zn、Cu、Ca、Sr、Mn、Ag、Si、Zr)对镁合金晶体结构及弹性性能的影响。分别计算了不同合金元素掺杂的Mg合金的晶格常数以及弹性常数,对Mg合金的体积模量B、剪切模量G、杨氏模量E、泊松比ν、弹性各向异性A等性质进行了详细分析。计算结果表明,Ca、Sr元素能有效提高Mg合金的理论强度,Si、Mn元素降低了Mg基体的c/a比,同时掺杂后的合金具有较小的各向异性。Zn、Cu、Ag、Zr元素能改善Mg合金的延展性。本研究为医用可降解镁合金的合金化设计提供了理论基础。
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赵曦
于振涛
郑继明
余森
王昌
关键词:  合金化  镁合金  第一性原理  弹性性能    
Abstract: In the present study, we systematically investigated the effect of the biocompatible alloying elements (Zn, Cu, Ca, Sr, Mn, Ag, Si, Zr) on the crystal structure and elastic properties of magnesium alloys using first principle calculations based on the density functional theory (DFT). The lattice parameters and independent elastic constants were calculated after optimization. In particular, the general elastic properties such as bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and anisotropy A of Mg alloys were analyzed in detail. The calculation results showed that the Ca and Sr elements can effectively improve the theoretical strength of Mg alloys, and the Mg-Si and Mg-Mn alloys with the small c/a ratio both have the lower anisotropy. The ductility of Mg alloys can be promoted by Zn, Cu, Ag and Zr elements. Our research provides a theoretical basis for the alloying design of biodegradable magnesium alloys.
Key words:  alloying elements    magnesium alloys    first-principle    elastic properties
               出版日期:  2019-05-25      发布日期:  2019-07-05
ZTFLH:  TG146.2  
基金资助: 陕西省自然科学基金(2018JM5145);陕西省创新人才推进计划-青年科技新星项目(2018KJXX-026);陕西省重点科技创新团队(2016KCT-30);陕西省国际合作基地项目(2017GHJD-014)
作者简介:  赵曦,工程师,2017年毕业于西北大学物理学院,获理学硕士学位。同年就职于西北有色金属研究院生物材料研究所,主要从事医用金属材料设计相关理论研究工作。于振涛,教授,西北有色金属研究院副总工兼生物材料研究所所长,东北大学和西安建筑科技大学博士研究生导师。主要从事钛、镁、锌等医用金属材料设计、加工、表面改性、医疗器械开发等应用基础研究。主持和参与了863、973、科技支撑、自然基金、科技部国际合作等科研项目40余项。获省部级奖11项,申/获专利88项,参/编专著4部,发表论文220余篇。荣获陕西省“五四青年奖章”、重点领域(自然科学)顶尖人才、“特支计划科技创新领军人才”等称号。“国家重点研发计划”、NSFC、中组部“青年千人”、中国博士后基金等项目评审专家。兼任中国生物材料学会常务理事、中国生物材料学会医用金属材料分会副主任委员等。barbern@163.com
引用本文:    
赵曦, 于振涛, 郑继明, 余森, 王昌. 合金元素影响镁合金弹性性能的第一性原理计算研究[J]. 材料导报, 2019, 33(z1): 293-296.
ZHAO Xi, YU Zhentao, ZHENG Jiming, YU Sen, WANG Chang. First-principles Study on Alloying Effect on Elastic Properties of Mg Alloy. Materials Reports, 2019, 33(z1): 293-296.
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http://www.mater-rep.com/CN/  或          http://www.mater-rep.com/CN/Y2019/V33/Iz1/293
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