A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials

Jie Peng; Yichen Qian; David Cereceda

doi:10.3390/met14101197

journal article Open Access Oct 21, 2024

A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials

Jie Peng

Yichen Qian

David Cereceda

Metals Vol. 14 No. 10 pp. 1197 · MDPI AG

View at Publisher Save 10.3390/met14101197

Abstract

Tungsten (W) and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. Despite these relevant features, there is a lack of understanding of how the structural and mechanical properties of W-based alloys are affected by the temperature in fusion power plants. In this work, we present a study on the thermo-mechanical properties of five W-based plasma-facing materials. First-principles density functional theory (DFT) calculations are combined with the quasi-harmonic approximation (QHA) theory to investigate the electronic, structural, mechanical, and thermal properties of these W-based alloys as a function of temperature. The coefficient of thermal expansion, temperature-dependent elastic constants, and several elastic parameters, including bulk and Young’s modulus, are calculated. Our work advances the understanding of the structural and thermo-mechanical behavior of W-based materials, thus providing insights into the design and selection of candidate plasma-facing materials in fusion energy devices.

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Details

Published: Oct 21, 2024
Vol/Issue: 14(10)
Pages: 1197
License: View

Authors

J

Jie Peng

Department of Mechanical Engineering, Villanova University, Villanova, PA 19085, USA

Y

Yichen Qian

Department of Mechanical Engineering, Villanova University, Villanova, PA 19085, USA

D

David Cereceda

Department of Mechanical Engineering, Villanova University, Villanova, PA 19085, USA

Funding

U.S. Department of Energy, Office of Science, Fusion Energy Sciences Program Early Career Research Progra Award: DE-SC0023072

Cite This Article

Jie Peng, Yichen Qian, David Cereceda (2024). A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials. Metals, 14(10), 1197. https://doi.org/10.3390/met14101197

A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials

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