First Principles Study on the Precipitation and Properties of Carbides in the Surface Carburized Layer of Tantalum Alloys
Received date: 2024-03-27
Revised date: 2024-04-29
Online published: 2024-05-24
Supported by
National Natural Science Foundation of China(52371060);Natural Science Foundation of Heilongjiang Province(LH2023E060);Fundamental Research Funds for the Central Universities(3072023WD010)
Tantalum and its alloys have high melting points and good wear resistance, which are primarily used in fields such as the aerospace and nuclear energy industry. Surface modification techniques such as carburization can be used to obtain a modified layer containing tantalum carbide on the surface of tantalum and its alloys, thereby significantly improving their surface properties. However, the structure and properties of tantalum carbide precipitated on the surface of different tantalum alloys remain unclear. This study focuses on Ta-Mo and Ta-W alloys, and constructs fcc and hcp complex tantalum carbide (Ta, M)C (M = Mo, W) models with different alloying elements and their contents. The energy and mechanical properties of different complex tantalum carbide structures were calculated using the first principles method based on the density functional theory to explore the strengthening and toughening mechanisms of complex tantalum carbides. Calculation results indicate that when the content of Mo and W is less than 50%, fcc structured complex tantalum carbide can be easily formed, and the higher the concentration of Mo and W atoms, the lower the modulus and hardness of the complex tantalum carbide with an fcc structure, and the better the toughness. When the content of Mo and W exceeds 50%, tantalum carbides with an hcp structure are easy to form. As the concentration of Mo and W atoms increases, the modulus and hardness of complex tantalum carbides with an hcp structure increase, whereas the toughness decreases.
MENG Xianglong , LIU Ruiliang , Li D. Y. . First Principles Study on the Precipitation and Properties of Carbides in the Surface Carburized Layer of Tantalum Alloys[J]. Acta Metall Sin, 2025 , 61(5) : 797 -808 . DOI: 10.11900/0412.1961.2024.00096
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