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首页> 外文会议>Advanced materials for applications in extreme environments >Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability Short-Range Order and Point Defect Properties
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Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability Short-Range Order and Point Defect Properties

机译：为融合应用建模W-V和W-Ta合金：相稳定性短程有序和点缺陷特性

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摘要

We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting point and expected improved ductility and fracture toughness in comparison with tungsten. We have identified the lowest energy intermetallic compounds, which should form at low temperatures, and calculated the effective inter-atomic interactions. Using Monte-Carlo calculations, we calculated the temperature of order-disorder phase transformations for these alloys. The predicted temperature of order-disorder phase transformations is relatively low and at high temperature it is found that the short-range order is present for both alloys. Ab-initio calculations also show that vanadium atoms strongly trap self-interstitial atom defects in W-V alloys, whereas Ta atoms in W-Ta alloys have very little effect on either the formation energy or thermally activated mobility of self-interstitial atom defects.
机译：我们已经执行了钨基双键W-Ta和W-V的相稳定性，辐射缺陷形成能的密度泛函理论（DFT）计算。这些合金具有较高的熔点，并且与钨相比有望改善延展性和断裂韧性，因此是DEMO偏滤器应用的候选材料。我们确定了最低能量的金属间化合物，该化合物应在低温下形成，并计算出有效的原子间相互作用。使用蒙特卡洛计算，我们计算了这些合金的有序-无序相变温度。有序-无序相变的预测温度相对较低，并且在高温下，发现两种合金均存在短程有序。从头算还表明，钒原子强烈俘获了W-V合金中的自填隙原子缺陷，而W-Ta合金中的Ta原子对自填隙原子缺陷的形成能或热活化迁移率几乎没有影响。

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  • 会议地点 Boston MA(US);Boston MA(US);Boston MA(US);Boston MA(US)
  • 作者

    M. Muzyk; D. Nguyen-Manh; K.J. Kurzydlowski; N.L. Baluc; S.L. Dudarev;

  • 作者单位

    Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, Poland;

    EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United Kingdom;

    Faculty of Materials Science and Engineering, Warsaw University of Technology, 02-507 Warsaw, Poland;

    Centre de Recherches en Physique des Plasmas, Association EURATOM - Swiss Confederation Ecole Polytechnique Federale de Lausanne, ODGA-C110, 5232 Villigen PS1, Switzerland;

    EURATOM/CCFE Fusion Association, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB, United Kingdom;

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  • 正文语种 eng
  • 中图分类 工程材料一般性问题;
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