Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine

Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine

This study investigates the pressure-dependent thermal and mechanical properties of solid bromine through density functional theory (DFT) calculations used in conjunction with the quasi-harmonic approximation (QHA). At ambient pressure, bromine crystallizes as a molecular crystal of <i>Cmca<...

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Bibliographic Details
Main Authors: Madhavi H. Dalsaniya, Deepak Upadhyay, Paras Patel, Prafulla K. Jha, Krzysztof Jan Kurzydłowski, Dominik Kurzydłowski
Format: Article
Language:English
Published: MDPI AG 2024-10-01
Series:Molecules
Subjects:
bromine
molecular crystals
quasi-harmonic approximation
thermal properties
dissociation
mechanical properties
Online Access:https://www.mdpi.com/1420-3049/29/19/4744
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https://www.mdpi.com/1420-3049/29/19/4744

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