研究论文

第一性原理研究钛合金中的沉淀强化

  • 程坤 ,
  • 陈树明 ,
  • 曹烁 ,
  • 刘建荣 ,
  • 马英杰 ,
  • 范群波 ,
  • 程兴旺 ,
  • 杨锐 ,
  • 胡青苗
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  • 1 中国科学院金属研究所 师昌绪先进材料创新中心 沈阳 110016
    2 中国科学技术大学 材料科学与工程学院 沈阳 110016
    3 北京理工大学 材料学院 冲击环境材料技术重点实验室 北京 100081
程 坤,男,1996年生,硕士生
胡青苗,qmhu@imr.ac.cn,主要从事工程合金计算设计方面的研究

收稿日期: 2022-03-07

  修回日期: 2022-04-25

  网络出版日期: 2022-06-20

基金资助

国家自然科学基金(52071315);国家自然科学基金(U2106215);国家自然科学基金(52001307);国家科技重大专项项目(J2019-VI-0012-0126);国家博士后基金项目(2019M661149)

Precipitation Strengthening in Titanium Alloys from First Principles Investigation

  • CHENG Kun ,
  • CHEN Shuming ,
  • CAO Shuo ,
  • LIU Jianrong ,
  • MA Yingjie ,
  • FAN Qunbo ,
  • CHENG Xingwang ,
  • YANG Rui ,
  • HU Qingmiao
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  • 1 Shi -changxu Innovation Center for Advanced Materials, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
    2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
    3 National Key Laboratory of Science and Technology on Materials Under Shock and Impact, School of Materials Science and Technology, Beijing University of Technology, Beijing 100081, China
HU Qingmiao, professor, Tel: (024)23971813, E-mail: qmhu@imr.ac.cn

Received date: 2022-03-07

  Revised date: 2022-04-25

  Online published: 2022-06-20

Supported by

National Natural Science Foundation of China(52071315);National Natural Science Foundation of China(U2106215);National Natural Science Foundation of China(52001307);National Science and Technology Major Project(J2019-VI-0012-0126);China Postdoctoral Science Foundation(2019M661149)

摘要

为研究合金化对沉淀强化行为的影响,采用第一性原理方法计算了二元Ti-xM (M = Al、V、Cr、Mn、Fe、Co、Ni、Zr、Nb、Mo、Ta、W)合金弹性模量随成分的变化,提出了弹性模量Mo当量概念,以高效计算复杂成分钛合金(如Ti-Al-V合金以及Ti55521)的弹性模量;结合弹性模量及Russell-Brown沉淀强化模型,研究了二元Ti-xM (M = V、Cr、Mn、Fe、Co、Ni、Nb、Mo、Ta、W)合金以及Ti55521合金中的沉淀强化。结果显示,在体积分数及沉淀相颗粒尺寸相同的情况下,Co、Fe、W、Mo、Ni、Mn沉淀强化作用较强,Cr、Nb、Ta强化作用居中,V强化作用最弱。随合金元素含量x增加,沉淀强化作用均有所增强。热机械处理Ti55521合金经短时时效后,沉淀强化作用有所减弱,但长时时效后,沉淀强化效果增强。

本文引用格式

程坤 , 陈树明 , 曹烁 , 刘建荣 , 马英杰 , 范群波 , 程兴旺 , 杨锐 , 胡青苗 . 第一性原理研究钛合金中的沉淀强化[J]. 金属学报, 2024 , 60(4) : 537 -547 . DOI: 10.11900/0412.1961.2022.00096

Abstract

Titanium alloys have shown wide application potential in the areas such as aerospace and marine because of their comprehensive properties, including high specific strength, ductility, corrosion resistance, and damage tolerance. Given the rapid development of new-generation advanced military hardware toward large scale, high-speed, light-weight, and structure-complicated titanium alloys experience increasingly harsh application environments. Thus, developing novel high-strength and high-toughness titanium alloys is an important direction in the field of titanium research. To date, the compositional design of titanium alloys is performed within the framework of some empirical rules without involving strengthening and toughening mechanisms. This kind of approach can hardly achieve an accurate and efficient material design. Based on the abovementioned background, the effect of alloying on the precipitation strengthening of the α + β dual-phase titanium alloy was studied by using the first-principles exact muffin-tin orbital method in combination with a coherent potential approximation. High-strength and high-toughness titanium alloys obtain its high strength through precipitation strengthening in the β-phase matrix with α-phase precipitates. The influence of alloying on the precipitation strengthening is crucial to the understanding and prediction of alloy strength and rational alloy design. In the present work, the elastic moduli and lattice constants of a serial binary titanium alloy Ti-xM (M = Al, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ta, W) against the composition x were calculated using the first-principles method. Based on which, the elastic moduli of the titanium alloy with a complex composition (such as Ti-Al-V and Ti55521) were evaluated using the concept of elastic Mo equivalency. Subsequently, the precipitation strengthening of binary titanium alloys and the Ti55521 alloy was evaluated by using the elastic modulus within the framework of the modulus strengthening model. Result shows that alloying elements, such as Co, Fe, W, Mo, Ni, and Mn, have the strongest precipitation strengthening effect for the same particle size and volume fraction of α precipitates, followed by Cr, Nb, and Ta, whereas V is the weakest. The strengthening effect increases with the content of alloying element. For the Ti55521 alloy prepared by using a thermal mechanical process, subsequent short-time aging weakens the precipitation strengthening effect compared with long-time aging.

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