中国物理B ›› 2025, Vol. 34 ›› Issue (1): 16301-016301.doi: 10.1088/1674-1056/ad92fe

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Stable structures and properties of Ru2Al5

Jing Luo(罗晶)1, Meiguang Zhang(张美光)2†, Xiaofei Jia(贾晓菲)1, and Qun Wei(魏群)1‡   

  1. 1 School of Physics, Xidian University, Xi'an 710071, China;
    2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China
  • 收稿日期:2024-09-16 修回日期:2024-10-27 接受日期:2024-11-15 发布日期:2024-12-24
  • 通讯作者: Meiguang Zhang, Qun Wei E-mail:zhmgbj@126.com;qunwei@xidian.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11965005 and 11964026), the Natural Science Basic Research Plan in Shaanxi Province, China (Grant Nos. 2023-JC-YB-021 and 2022JM-035), the Fundamental Research Funds for the Central Universities, and the 111 Project (Grant No. B17035).

Stable structures and properties of Ru2Al5

Jing Luo(罗晶)1, Meiguang Zhang(张美光)2†, Xiaofei Jia(贾晓菲)1, and Qun Wei(魏群)1‡   

  1. 1 School of Physics, Xidian University, Xi'an 710071, China;
    2 College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China
  • Received:2024-09-16 Revised:2024-10-27 Accepted:2024-11-15 Published:2024-12-24
  • Contact: Meiguang Zhang, Qun Wei E-mail:zhmgbj@126.com;qunwei@xidian.edu.cn
  • About author:2025-016301-241347.pdf
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11965005 and 11964026), the Natural Science Basic Research Plan in Shaanxi Province, China (Grant Nos. 2023-JC-YB-021 and 2022JM-035), the Fundamental Research Funds for the Central Universities, and the 111 Project (Grant No. B17035).

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摘要： Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru$_{2}$Al$_{5}$ phase remains elusive and debatable. To resolve this controversy, we extensively explored the crystal structures of Ru$_{2}$Al$_{5}$ using first-principles calculations combined with crystal structure prediction technique. Among the calculated x-ray diffraction patterns and lattice parameters of five candidate Ru$_{2}$Al$_{5}$ structures, those of the orthorhombic $Pmmn$ structure best aligned with recent experimental results. The structural stabilities of the five Ru$_{2}$Al$_{5}$ structures were confirmed through formation energy, elastic constants, and phonon spectrum calculations. We also comprehensively analyzed the mechanical and electronic properties of the five candidates. This work can guide the exploration of novel ordered intermetallic compounds in Ru-Al alloys.

关键词: crystal structure prediction, mechanical properties, first-principles calculations

Abstract: Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru$_{2}$Al$_{5}$ phase remains elusive and debatable. To resolve this controversy, we extensively explored the crystal structures of Ru$_{2}$Al$_{5}$ using first-principles calculations combined with crystal structure prediction technique. Among the calculated x-ray diffraction patterns and lattice parameters of five candidate Ru$_{2}$Al$_{5}$ structures, those of the orthorhombic $Pmmn$ structure best aligned with recent experimental results. The structural stabilities of the five Ru$_{2}$Al$_{5}$ structures were confirmed through formation energy, elastic constants, and phonon spectrum calculations. We also comprehensively analyzed the mechanical and electronic properties of the five candidates. This work can guide the exploration of novel ordered intermetallic compounds in Ru-Al alloys.

Key words: crystal structure prediction, mechanical properties, first-principles calculations

中图分类号:  (First-principles theory)

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