电子关联决定了铁在直至熔点温度范围内的相稳定性。

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

作者信息

Leonov I, Poteryaev A I, Gornostyrev Yu N, Lichtenstein A I, Katsnelson M I, Anisimov V I, Vollhardt D

机构信息

Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, 86135 Augsburg, Germany.

1] Institute of Metal Physics, 620219 Yekaterinburg GSP-170, Russia [2] Institute of Quantum Materials Science, 620107 Yekaterinburg, Russia.

出版信息

Sci Rep. 2014 Jul 7;4:5585. doi: 10.1038/srep05585.

DOI:10.1038/srep05585

PMID:24998330

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4083282/

Abstract

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 (T1) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the α-to-γ and γ-to-δ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

摘要

我们给出了关于顺磁体心立方铁的高温相稳定性和声子谱的理论结果，其中明确考虑了多体效应。识别出了几个特性，包括[110]横向（T1）模式的明显软化以及在简谐近似下心立方晶格的动力学不稳定性。我们将这些特征与铁中的α到γ以及γ到δ相变联系起来。发现高温体心立方相具有高度非谐性，并且似乎是由晶格熵稳定的。