The Pressure-Temperature Phase Diagram Assessment for Magnesium Hydride Formation/Decomposition Based on DFT and CALPHAD Calculations Volume 4 - Issue 1

Hasan S AlMatrouk¹, Fahad Al-Ajmi¹, Do Ngoc Son², Viorel Chihaia³* and Valentin Alexiev⁴

• ¹Kuwait Institute for Scientific Research, Kuwait
• ²Ho Chi Minh City University of Technology, Vietnam
• ³Institute of Physical Chemistry “Ilie Murgulescu”, Romanian Academy, Romania
• ⁴Institute of Catalysis, Bulgarian Academy of Sciences, Acad G Bonchev St, Bulgaria

Received: April 2, 2021;   Published: April 20, 2021

*Corresponding author: Viorel Chihaia, Institute of Physical Chemistry, Ilie Murgulescu, Romanian Academy, Splaiul Independentei 202, Bucharest, Romania

DOI: 10.32474/MAMS.2021.04.000180

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Abstract

In this work, we investigate the formation/decomposition boundaries in the P–T phase diagram of the magnesium hydrides. The formation/decomposition boundaries are obtained based on the Gibbs free energy determined by DFT and CALPHAD calculations for the most stable polymorphs of magnesium hydride (α-H₂, γ-H₂, and ε-H₂), of the hcp polymorph of the crystalline magnesium, and of the hydrogen gas (in the real gas model) in the pressure and temperature ranges 0-10 GPa and 0-1200 K, respectively.

Keywords:Magnesium Hydride; magnesium; hydrogen molecule; density functional theory; thermodynamic calculations; P-T phase diagram; formation/decomposition boundaries

Abstract| Introduction| Research Methodology| Results and Discussion| Conclusion References|