4.7 Article

Electronic correlations determine the phase stability of iron up to the melting temperature

期刊

SCIENTIFIC REPORTS
卷 4, 期 -, 页码 -

出版社

NATURE PUBLISHING GROUP
DOI: 10.1038/srep05585

关键词

-

资金

  1. Deutsche Forschungsgemeinschaft [TRR 80, FOR 1346]
  2. Russian Foundation for Basic Research [13-02-00050, 13-03-00641]
  3. Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) via Spinoza Prize

向作者/读者索取更多资源

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T-1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the alpha-to-gamma and gamma-to-delta phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据