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Zr-Ti合金相穩(wěn)定性與彈性性質(zhì)的第一性原理研究
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重慶大學

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中圖分類號:

TG146.4+1

基金項目:

中央高校基本科研(項目號106112017CDJQJ138803)


First-principles study on phase stability and elastic properties of Zr-Ti alloy
Author:
Affiliation:

Chongqing University

Fund Project:

the Fundamental Research Funds for the Central Universities(Item No. 106112017CDJQJ138803)

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    摘要:

    利用SQS超晶胞模型及第一性原理計算研究了Zr1-xTix合金中Ti含量及相結(jié)構(gòu)（hcp與bcc結(jié)構(gòu)，α相與β相）對合金相穩(wěn)定性及彈性性質(zhì)的影響。研究表明：從彈性性質(zhì)上看， Ti含量增加會使Zr-Ti合金的結(jié)構(gòu)更加穩(wěn)定， Zr-Ti合金α相的結(jié)構(gòu)穩(wěn)定性普遍高于β相；Zr-Ti合金普遍具有延展性， Zr-Ti合金的α相具有更高的硬度并且其硬度和韌性都與Ti元素濃度成正比，Zr-Ti合金的β相具有更高的韌性；從電子結(jié)構(gòu)上看， Ti不會顯著改變hcp結(jié)構(gòu)和bcc結(jié)構(gòu)Zr-Ti合金系統(tǒng)的DOS，Zr-Ti合金系統(tǒng)的DOS分布中的費米能級與純Zr系統(tǒng)的相似， Ti含量對Zr-Ti合金的相穩(wěn)定性影響不大。

    Abstract:

    In this paper, the super-cell model based on SQS methed and first-principles calculation is performed on investigating the influences of Ti concentration and phase structure(hcp and bcc structure )( α and β phase) on phase stability and elastic properties in Zr1-xTix systems.The results show that from the perspective of elastic properties, the structure of Zr-Ti alloy is more stable with the increase of Ti content. The α phase of Zr-Ti alloy generally has higher structural stability than β phase; Zr- Ti alloys generally have ductility. The α phase of Zr-Ti alloy has higher hardness and its hardness and toughness are proportional to the concentration of Ti. From the perspective of electronic structure, the concentration of Ti does not significantly change the DOS of hcp structure and the bcc structure of the Zr-Ti alloy systems.The Fermi level in the DOS distribution of the Zr-Ti alloy system is similar to that of the pure Zr system. Therefore, the content of Ti in the Zr-Ti alloy has little effect on the phase stability of the Zr-Ti alloy.

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楊相冠,梁小平,王雨,欒佰峰. Zr-Ti合金相穩(wěn)定性與彈性性質(zhì)的第一性原理研究[J].稀有金屬材料與工程,2020,49(6):2004~2010.[楊相冠,Liang xiao ping, Wang yu, Luan bai feng. First-principles study on phase stability and elastic properties of Zr-Ti alloy[J]. Rare Metal Materials and Engineering,2020,49(6):2004~2010.]
DOI：10.12442/j. issn.1002-185X.20190391

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  • 收稿日期:2019-05-08
  • 最后修改日期:2019-09-17
  • 錄用日期:2019-10-11
  • 在線發(fā)布日期: 2020-07-09
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