Predicted bismuth–tellurium under high pressures

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY Phase Transitions Pub Date : 2023-03-14 DOI:10.1080/01411594.2023.2185521

Jun-hui Peng, E. Tikhonov

引用次数: 0

Abstract

ABSTRACT The high-pressure structures of the Bi–Te system were theoretically predicted by this work, which also clarified some ambiguous structures. Using variable-composition evolutionary algorithms, the crystal structures of the Bi–Te system at high pressures were searched, and one new stable structure BiTe-P-1 was proposed. BiTe-P-1 was discovered to be the experiment's undetected structure by comparing with the experimental XRD. Thereafter, the pressure-composition diagram of the Bi–Te system was calculated using the first-principles method. In contrast to previous reports, Bi2Te3 only had two high-pressure structures, R-3m and C2/m, and it would decompose into BiTe and Te at 13.4 GPa. The calculation of quasi-harmonic approximation shown that the BCC alloy phase of Bi2Te3 only could exist stably under high temperature and high pressure. For BiTe, The phase transition route was P-3m1 → P-1 → Pm-3m, and the transition pressure was 7.5 and 11.2 GPa, respectively.

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预测高压下的铋碲

本文对Bi-Te体系的高压结构进行了理论预测，澄清了一些不明确的结构。利用变成分演化算法对Bi-Te体系在高压下的晶体结构进行了研究，提出了一种新的稳定结构BiTe-P-1。通过与实验XRD对比，发现BiTe-P-1为实验未检测到的结构。然后，用第一性原理法计算了Bi-Te体系的压力-组成图。与以往报道不同，Bi2Te3只有R-3m和C2/m两个高压结构，在13.4 GPa时分解为BiTe和Te。准谐波近似计算表明，BCC合金相只有在高温高压下才能稳定存在。BiTe的相变路径为P-3m1→P-1→Pm-3m，相变压力分别为7.5和11.2 GPa。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.