化工设备用钨基合金掺杂元素筛选与强化机理
王向阳

西南交通大学物理科学与技术学院，四川省成都市，610031；

摘要：针对W在化工高温、腐蚀环境中力学性能不足的问题，采用第一性原理方法研究了11种过渡金属单原子及V、Ta、Os多原子掺杂对W基合金的影响。结果表明：同一族内随原子序数增加，形成能降低，Re和Ta与W相容性最佳；多原子掺杂时，Ta和Os持续提升体模量、剪切模量和杨氏模量，Os增强效果最优。电子结构分析显示，Os掺杂增强电子离域化及d-d杂化，在强化键合的同时保持良好塑性。Os是提升W力学性能的最优掺杂元素，可为加氢反应器、催化裂化装置等化工设备用W基合金设计提供理论依据。

关键词：钨基合金；固溶强化；化工设备

参考文献

[1] Oyama S T. Preparation and catalytic properties of transition metal carbides and nitrides[J]. Catalysis today, 1992, 15(2): 179-200.

[2] Amini M, Haghdoost M M, Bagherzadeh M. Monomeric and dimeric oxido–peroxido tungsten (VI) complexes in catalytic and stoichiometric epoxidation[J]. Coordination Chemistry Reviews, 2014, 268: 83-100.

[3] Lambert J B, Lambert J B, Rausch J J, et al. Refractory metals and alloys[M]//Properties and selection: nonferrous alloys and special-purpose materials. ASM International, 1990: 557-585.

[4] Lassner E, Schubert W D. Tungsten: properties, chemistry, technology of the element, alloys, and chemical compounds[M]. Springer Science & Business Media, 2012.

[5] Ren C, Fang Z Z, Koopman M, et al. Methods for improving ductility of tungsten-A review[J]. International Journal of Refractory Metals and Hard Materials, 2018, 75: 170-183.

[6] Webb J, Gollapudi S, Charit I. An overview of creep in tungsten and its alloys[J]. International Journal of Refractory Metals and Hard Materials, 2019, 82: 69-80.

[7] Feng Z, Yang L, Li B, et al. Unraveling the solid solution effects of rhenium and tantalum alloying on the strength and ductility of tungsten single crystals[J]. Journal of Alloys and Compounds, 2025: 185573.

[8] Liang J C, Li X W, Wu J C, et al. First-principles study on structural stability, electronic structure and mechanical properties of VB group transition metal tungsten alloys W-TM (TM= V, Nb, Ta)[J]. Materials Today Communications, 2024, 38: 107920.

[9] Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals[J]. Physical review B, 1993, 47(1): 558.

[10] Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical review B, 1996, 54(16): 11169.

[11] Blöchl P E. Projector augmented-wave method[J]. Physical review B, 1994, 50(24): 17953.

[12] Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Physical review letters, 1996, 77(18): 3865.

[13] Monkhorst H J, Pack J D. Special points for Brillouin-zone integrations[J]. Physical review B, 1976, 13(12): 5188.

[14] Ahlgren T, Heinola K, Juslin N, et al. Bond-order potential for point and extended defect simulations in tungsten[J]. Journal of Applied Physics, 2010, 107(3).

[15] Einarsdotter K, Sadigh B, Grimvall G, et al. Phonon instabilities in fcc and bcc tungsten[J]. Physical review letters, 1997, 79(11): 2073.

[16] Jiang D, Zhong S, Xiao W, et al. Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study[J]. International Journal of Quantum Chemistry, 2020, 120(13): e26231.