Electronic, elastic and pressure-induced phase transitions of tetragonal NaBH4 under high pressure

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2023-01-01 DOI:10.32908/hthp.v52.1285

Ç. Yamçıçıer

引用次数: 0

Abstract

In this study; the structural, electronic and mechanical properties of sodium borohydride (NaBH4) compound were studied under high hydrostatic pressure from 0 to 300 GPa using the generalized gradient approach (GGA) within the framework of density functional theory (DFT). In the study, the NaBH4 compound transformed from the tetragonal structure with the space group P42 /nmc to the triclinic structure with the space group with the effect of gradually increasing pressure. Enthalpy and total energy calculations were performed to observe the agreement of the study with the experimental results. As a result of the calculations, it was concluded that a phase transition of the NaBH4 compound occurred at approximately 22.6 GPa from the tetragonal structure to the triclinic structure. In addition, the electronic properties of the NaBH4 compound were investigated and 6.22 and 4.95 eV band gaps were obtained for the P42 /nmc and phases, respectively.

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高压下四方NaBH4的电子、弹性和压力诱导相变

在本研究中;采用密度泛函理论(DFT)框架下的广义梯度法(GGA)研究了在0 ~ 300 GPa高静水压力下硼氢化钠(NaBH4)化合物的结构、电子和力学性能。在研究中，NaBH4化合物在逐渐增加压力的作用下，由具有空间基团P42 /nmc的四方结构转变为具有空间基团的三斜结构。进行了焓和总能计算，以观察研究结果与实验结果的一致性。计算结果表明，NaBH4化合物在22.6 GPa左右发生了从四方结构到三斜结构的相变。此外，对NaBH4化合物的电子性质进行了研究，发现P42 /nmc和相的带隙分别为6.22和4.95 eV。

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

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.