钽合金表面渗碳层中碳化物析出及其性能的第一性原理研究
收稿日期: 2024-03-27
修回日期: 2024-04-29
网络出版日期: 2024-05-24
基金资助
国家自然科学基金项目(52371060);黑龙江省自然科学基金项目(LH2023E060);中央高校基本科研业务费项目(3072023WD010)
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)
Ta及其合金具有熔点高和耐磨性好等特点，采用渗碳等表面改性技术可在Ta及其合金表面获得含碳化钽的改性层，显著提高其表面性能，但是不同钽合金表面析出碳化钽的结构和性能尚不清楚。本工作以Ta-Mo和Ta-W钽合金为研究对象，构建了含不同种类及含量合金元素的fcc和hcp结构复合碳化钽(Ta, M)C (M = Mo、W)模型，利用基于密度泛函理论的第一性原理方法对不同复合碳化钽结构的能量和力学性质进行计算，探索复合碳化钽的强韧化机制。计算结果表明，当Mo和W含量低于50%时，易于形成fcc结构的复合碳化钽，且Mo、W原子浓度越高，具有fcc结构的复合碳化钽的模量和硬度越低，韧性越好；当Mo和W含量高于50%时，易于形成hcp结构的Ta的碳化物，随着Mo、W原子浓度的提高，具有hcp结构的复合碳化钽的模量和硬度增加，韧性降低。
孟祥龙 , 刘瑞良 , Li D. Y. . 钽合金表面渗碳层中碳化物析出及其性能的第一性原理研究[J]. 金属学报, 2025 , 61(5) : 797 -808 . DOI: 10.11900/0412.1961.2024.00096
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.
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