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首页> 外文期刊>Physical review >Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects
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Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects

机译：从包括核量子效应的第一个原则解开异常同位素对FCC金属中的氢扩散效应

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摘要

The behavior of H isotopes in crystals is a fundamental and recurrent theme in materials physics. Especially, the information on H diffusion over a wide temperature range provides a critical insight into the quantum mechanical nature of the subject; however, this is not yet fully explored. From state-of-the-art ab initio calculations to treat both electrons and nuclei quantum mechanically, we found that the temperature dependence of H isotope diffusivities in face-centered-cubic (fcc) Pd has an unconventional "reversed S" shape on Arrhenius plots. Such irregular behavior is ascribed to the competition between different nuclear quantum effects with different temperature and mass dependencies, which leads to a peculiar situation, where the heavier tritium (H-3) diffuses faster than the lighter protium (H-1) in the limited temperature range of 80-400 K. This unveils the mechanism of anomalous crossovers between the normal and reversed isotope effects observed in the experiments at high and low temperatures.
机译：H同位素在晶体中的行为是材料物理学中的基本和经常性的主题。特别是，关于H扩散在宽温度范围内的信息提供了对受试者的量子机械性质的关键洞察力;但是，这尚未完全探索。从最先进的AB初始计算，以机械地处理电子和核量子，我们发现脸部中心立方（FCC）PD中H同位素扩散性的温度依赖性在阿列希乌斯的非传统的“逆转S”形状情节。这种不规则行为归因于不同的核量子效应与不同的温度和质量依赖性之间的竞争，这导致特殊情况，较重的氚（H-3）扩散得比有限的更轻的粒子（H-1）扩散得更快温度范围为80-400 K.这揭示了在高温和低温实验中观察到的正常和逆转同位素效应之间异常交叉的机制。

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    《Physical review》 |2019年第2期|024104.1-024104.9|共9页
  • 作者

    Kimizuka Hajime; Ogata Shigenobu; Shiga Motoyuki;

  • 作者单位

    Osaka Univ Dept Mech Sci & Bioengn Osaka 5608531 Japan;

    Osaka Univ Dept Mech Sci & Bioengn Osaka 5608531 Japan|Kyoto Univ Ctr Elements Strategy Initiat Struct Mat Kyoto 6068501 Japan;

    Japan Atom Energy Agcy Ctr Computat Sci & & E Syst Chiba 2770871 Japan;

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