First-principles investigations of effects of solute elements on stability and electronic structure of laves phase/matrix interface in Ni-based superalloys

被引：20
作者：
Jin, Huixin [1 ]
Zhang, Jianxin [1 ]
Zhang, Youjian [1 ]
Zhang, Wenyang [1 ]
Li, Pan [1 ]
机构：
[1] Shandong Univ, Sch Mat Sci & Engn, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Jinan 250061, Shandong, Peoples R China
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2020年 / 136卷
基金：
中国国家自然科学基金;
关键词：
first-principles calculations; Interface; Nucleation; Electronic structure; Bonding characteristic; CLOSE-PACKED PHASES; SINGLE-CRYSTAL SUPERALLOYS; RU ADDITIONS; MU-PHASE; PRECIPITATION; BEHAVIOR; RUTHENIUM; MO; NB; AL;
D O I：
10.1016/j.jpcs.2019.109166
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
It is acknowledged that solute elements like Ru exert great influence on precipitation of deleterious topologically close-packed (TCP) phases. In this work, by means of first principle calculation based on density functional theory (DFT), the interface structure between C14-laves phase and matrix gamma phase has been established for the first time, and stable interfacial termination type was achieved. Effects of solute atoms like Ru on interface stability, electronic structure, and bond characteristics were further calculated. It has been proved that, unlike other elements, Ru can notably elevate the interfacial energy of C14-laves/gamma system, lower interface stability, and increase the difficulty of nucleation of C14-laves phase; on the contrary, W will decrease the interfacial energy of C14-laves/gamma and make it easier for C14-laves phase to nucleate; Re, Mo, and Cr will also increase the interfacial energy, but nowhere near the effect of Ru. Besides, in comparison with other solute elements, C14-laves/gamma substituted by Ru has the smallest degree of interfacial charge accumulation, lowest interfacial atomic bonding strength, and poorest interfacial stability. All the reasons discussed above lead to the blocking effect of Ru on the nucleation of C14-laves phase.
引用
收藏
页数：7
相关论文
共 65 条
[1]   Magnetic and magnetocaloric properties of Gd(Ni1-xFex)2 quasi-binary Laves phases with x=0.04 ÷ 0.16 [J].
Anikin, Maksim ;
Tarasov, Evgeniy ;
Kudrevatykh, Nikolay ;
Inishev, Aleksander ;
Semkin, Mikhail ;
Volegov, Aleksey ;
Zinin, Aleksander .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2018, 449 :353-359
[2]   The effect of phosphorus on the formation of grain boundary laves phase in high-refractory content Ni-based superalloys [J].
Antonov, Stoichko ;
Chen, Wei ;
Lu, Song ;
Isheim, Dieter ;
Seidman, David N. ;
Feng, Qiang ;
Sun, Eugene ;
Tin, Sammy .
SCRIPTA MATERIALIA, 2019, 161 :44-48
[3]   On the magnetism of the C14 Nb0.975Fe2.025 Laves phase compound: Determination of the H-T phase diagram [J].
Balanda, Maria ;
Dubiel, Stanislaw M. .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2018, 454 :386-391
[4]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[5]   EFFECT OF CARBIDE AND NITRIDE ADDITIONS ON HETEROGENEOUS NUCLEATION BEHAVIOR OF LIQUID IRON [J].
BRAMFITT, BL .
METALLURGICAL TRANSACTIONS, 1970, 1 (07) :1987-&
[6]   A synergistic reinforcement of Re and W for ideal shear strengths of γ′-Ni3Al phases [J].
Chen, Yi ;
He, Shuang ;
Yi, Zhou ;
Peng, Ping .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2019, 131 :34-43
[7]   First principle energies of binary and ternary phases of the Fe-Nb-Ni-Cr system [J].
Connetable, Damien ;
Mathon, Muriel ;
Lacaze, Jacques .
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2011, 35 (04) :588-593
[8]  
Darolia R., 1988, SUPERALLOYS, V1988, P255, DOI DOI 10.7449/Superalloys/1988
[9]   Effects of different alloying additives X (X = Si, Al, V, Ti, Mo, W, Nb, Y) on the adhesive behavior of Fe/Cr2O3 interfaces: A first-principles study [J].
Dong, Nan ;
Zhang, Caili ;
Liu, Hui ;
Fan, Guangwei ;
Fang, Xudong ;
Han, Peide .
COMPUTATIONAL MATERIALS SCIENCE, 2015, 109 :293-299
[10]  
Dudly S.V., 2004, PHYS REV B, P69
1234567