Miao Haohao, Xia Xuehuan, Fu Yonghao, Yan Jing, Li Lu, Cai Hongzhong, Wang Xiao, Wu Chengling, Zhan Zhaolin, Wang Xian, Yuan Zhentao
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China.
City College, Kunming University of Science and Technology, Kunming 650093, China.
Molecules. 2024 Dec 18;29(24):5963. doi: 10.3390/molecules29245963.
Ta/Re layered composite material is a high-temperature material composed of the refractory metal tantalum (Ta) as the matrix and high-melting-point, high-strength rhenium (Re) as the reinforcement layer. It holds significant potential for application in aerospace engine nozzles. Developing the Ta/Re potential function is crucial for understanding the diffusion behavior at the Ta/Re interface and elucidating the high-temperature strengthening and toughening mechanism of Ta/Re layered composites. In this paper, the embedded atom method (EAM) potential function for tantalum/rhenium binary alloys (Ta-Re alloys) is derived using the force-matching method and validated through first-principles calculations and experimental characterization. The results show that for the lattice constant of a bcc structure containing 54 atoms, surface formation energies per unit area of Ta-Re alloys obtained based on the potential function are 12.196 Å, E = 0.16 × 10 eV, E = 0.10 × 10 eV, and E = 0.08 × 10 eV, with error values of 0.015 Å, 0.04 × 10 eV, 0.02 × 10 eV, and 0.01 × 10 eV, respectively, compared with the calculations from first principles calculations. It is noteworthy that the errors in the average binding energies of Ta-rich (Ta, where the number of Ta atoms is 39 and Re atoms is 20) and Re-rich (TaRe, where the number of Ta atoms is 20 and Re atoms is 39) cluster atoms, calculated by the potential function and first-principles methods, are only 1.64% to 1.98%. These results demonstrate the accuracy of the constructed EAM potential function. Based on this, three compositions of Ta-Re alloys (TaRe, TaRe, and TaRe; the numerical subscripts represent the number of atoms of each corresponding element) were randomly synthesized, and a comparative analysis of their bulk moduli was conducted. The results revealed that the experimental values of the bulk modulus showed a decreasing and then an increasing tendency with the calculated values, which indicated that the potential function has a very good generalization ability. This study can provide theoretical guidance for the modulation of Ta/Re laminate composite properties.
钽/铼层状复合材料是一种高温材料，它以难熔金属钽（Ta）为基体，以高熔点、高强度的铼（Re）作为增强层。它在航空发动机喷管中具有巨大的应用潜力。开发钽/铼势函数对于理解钽/铼界面处的扩散行为以及阐明钽/铼层状复合材料的高温强化和增韧机制至关重要。本文采用力匹配法推导了钽/铼二元合金（Ta-Re合金）的嵌入原子法（EAM）势函数，并通过第一性原理计算和实验表征进行了验证。结果表明，对于包含54个原子的体心立方结构的晶格常数，基于该势函数得到的Ta-Re合金的单位面积表面形成能分别为12.196 Å、E = 0.16×10 eV、E = 0.10×10 eV和E = 0.08×10 eV，与第一性原理计算结果相比，误差值分别为0.015 Å、0.04×10 eV、0.02×10 eV和0.01×10 eV。值得注意的是，通过势函数法和第一性原理法计算得到的富钽（Ta，其中Ta原子数为39，Re原子数为20）和富铼（TaRe₂，其中Ta原子数为20，Re原子数为39）团簇原子的平均结合能误差仅为1.64%至1.98%。这些结果证明了所构建的EAM势函数的准确性。基于此，随机合成了三种成分的Ta-Re合金（TaRe、TaRe₂和TaRe₃；数字下标表示各对应元素的原子数），并对它们的体模量进行了对比分析。结果表明，体模量的实验值随计算值呈现先减小后增大的趋势，这表明该势函数具有很好的泛化能力。本研究可为钽/铼层状复合材料性能调控提供理论指导。
