An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds

Zhi Yuan Qiu; Wen Guang Li; Qi Jun Liu; Zheng Tang Liu

doi:10.1016/j.solidstatesciences.2024.107681

An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds

Zhi Yuan Qiu
, Wen Guang Li
, Qi Jun Liu
, Zheng Tang Liu

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds.

Original language	English
Article number	107681
Journal	Solid State Sciences
Volume	156
DOIs	https://doi.org/10.1016/j.solidstatesciences.2024.107681
State	Published - Oct 2024
Externally published	Yes

Keywords

Density functional theory
Lindemann melting criterion
Melting temperature

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10.1016/j.solidstatesciences.2024.107681

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title = "An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds",

abstract = "Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds.",

keywords = "Density functional theory, Lindemann melting criterion, Melting temperature",

author = "Qiu, \{Zhi Yuan\} and Li, \{Wen Guang\} and Liu, \{Qi Jun\} and Liu, \{Zheng Tang\}",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier Masson SAS",

year = "2024",

month = oct,

doi = "10.1016/j.solidstatesciences.2024.107681",

language = "英语",

volume = "156",

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T1 - An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds

AU - Qiu, Zhi Yuan

AU - Li, Wen Guang

AU - Liu, Qi Jun

AU - Liu, Zheng Tang

PY - 2024/10

Y1 - 2024/10

N2 - Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds.

AB - Understanding how solids melt and determining their melting temperatures is of great significance for studying the properties of materials. Based on the main idea of Lindemann's melting criterion and the first-principles calculation of density functional theory, we proposed the atomic mean square displacement method to predict the melting temperature of the material. In this paper, the application range of this method for calculating melting temperature is extended. 8 kinds of Ⅱ-Ⅵ compounds were selected as verification objects. The results show the accuracy of our method in predicting the melting temperature of Ⅱ-Ⅵ compounds.

KW - Density functional theory

KW - Lindemann melting criterion

KW - Melting temperature

UR - https://www.scopus.com/pages/publications/85202572720

U2 - 10.1016/j.solidstatesciences.2024.107681

DO - 10.1016/j.solidstatesciences.2024.107681

M3 - 文章

AN - SCOPUS:85202572720

SN - 1293-2558

VL - 156

JO - Solid State Sciences

JF - Solid State Sciences

M1 - 107681

ER -

An extension of atomic mean square displacement method for calculating melting temperatures in II-VI compounds

Abstract

Keywords

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