对Ta-Re合金的嵌入式潜在功能的构建和实验验证
Haohao Miao1, Xuehuan Xia2, Yonghao Fu1
1Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China.
Molecules (Basel, Switzerland)
|January 8, 2025
概括
开发了一种新的嵌入式原子方法 (EAM) 对- (Ta-Re) 合金的潜在函数,准确预测材料特性. 这种验证的潜在功能为优化Ta/Re复合材料用于航空航天应用提供了理论指导.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 物理金学 物理金学
背景情况:
- / (Ta/Re) 层复合材料是先进的高温材料,有可能用于航空航天发动机喷嘴.
- 了解Ta/Re接口扩散和高温增强机制需要一个准确的Ta/Re电位函数.
研究的目的:
- 导出和验证嵌入式原子方法 (EAM) 对- (Ta-Re) 双合金的潜在函数.
- 评估Ta-Re合金开发的EAM潜力的准确性和概括能力.
主要方法:
- 通过力匹配方法来导出Ta-Re合金的EAM电位函数.
- 通过第一原则计算和实验性表征验证了潜在函数.
- 计算了各种Ta-Re组合的晶格常数,表面形成能量,结合能量和散装模块.
主要成果:
- 导出的EAM电位函数显示高精度,与格子常数 (0.015 Å) 和表面能量的第一原则计算相比,错误很小.
- 富含Ta和富含Re集群的平均约束能量误差在1.64%1.98%范围内.
- 潜在函数通过准确预测不同Ta-Re合金组合物的散装模块的趋势,证明了良好的概括能力.
结论:
- 开发的EAM电位函数准确地描述了Ta-Re合金的特性.
- 这种验证的潜力为模拟Ta/Re系统提供了可靠的工具.
- 该研究提供了理论指导,用于为苛刻的应用量身定制Ta/Re层复合材料的性能.
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