Diffusion of point defects in ordered and disordered Ni–Fe alloys

Zhao, Shijun; Osetsky, Yuri; Zhang, Yanwen

doi:10.1016/j.jallcom.2019.07.142

Title: Diffusion of point defects in ordered and disordered Ni–Fe alloys

Abstract

We present how the ordered and disordered arrangement of elements can affect the transport properties of point defects in Ni–Fe metallic alloys using atomistic simulations. With molecular dynamics (MD) based on both first-principles calculations and empirical potentials, we show that defect diffusion slows down in the ordered Ni–Fe phases due to the decrease of effective coordination number for nearest-neighbor defect jumps. Thus, the disorder-order transition influences defect migration by changing the local atomic environment. We further elucidate that the defect diffusion in ordered and disordered phases is a result of the interplay between preferential defect diffusion and defect stability that relate to the defect energetics. These results indicate that defect evolution may be significantly delayed by embedding certain ordered structures into bulk disordered alloys, which are important to the understanding of the role of disorder in metallic alloys and provide insights on materials engineering by tuning the disorder/order level.

Authors:

^[1]; Osetsky, Yuri ^[2]; Zhang, Yanwen ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Hong Kong (China). Dept. of Mechanical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering

Publication Date:: Tue Oct 15 00:00:00 EDT 2019

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1564115

Alternate Identifier(s):: OSTI ID: 1543366

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Alloys and Compounds

Additional Journal Information:: Journal Volume: 805; Journal Issue: C; Journal ID: ISSN 0925-8388

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Diffusion of point defects in ordered and disordered Ni–Fe alloys.  United States: N. p., 2019. 
Web.  doi:10.1016/j.jallcom.2019.07.142.

Copy to clipboard


                    Zhao, Shijun, Osetsky, Yuri, & Zhang, Yanwen. Diffusion of point defects in ordered and disordered Ni–Fe alloys.  United States.  https://doi.org/10.1016/j.jallcom.2019.07.142

Copy to clipboard


                    Zhao, Shijun, Osetsky, Yuri, and Zhang, Yanwen. Tue .  
"Diffusion of point defects in ordered and disordered Ni–Fe alloys".  United States.  https://doi.org/10.1016/j.jallcom.2019.07.142.  https://www.osti.gov/servlets/purl/1564115.

Copy to clipboard


                    
@article{osti_1564115,

  title        = {Diffusion of point defects in ordered and disordered Ni–Fe alloys},

  author       = {Zhao, Shijun and Osetsky, Yuri and Zhang, Yanwen},

  abstractNote = {We present how the ordered and disordered arrangement of elements can affect the transport properties of point defects in Ni–Fe metallic alloys using atomistic simulations. With molecular dynamics (MD) based on both first-principles calculations and empirical potentials, we show that defect diffusion slows down in the ordered Ni–Fe phases due to the decrease of effective coordination number for nearest-neighbor defect jumps. Thus, the disorder-order transition influences defect migration by changing the local atomic environment. We further elucidate that the defect diffusion in ordered and disordered phases is a result of the interplay between preferential defect diffusion and defect stability that relate to the defect energetics. These results indicate that defect evolution may be significantly delayed by embedding certain ordered structures into bulk disordered alloys, which are important to the understanding of the role of disorder in metallic alloys and provide insights on materials engineering by tuning the disorder/order level.},

  doi          = {10.1016/j.jallcom.2019.07.142},

  journal      = {Journal of Alloys and Compounds},

  number       = C,

  volume       = 805,

  place        = {United States},

  year         = {Tue Oct 15 00:00:00 EDT 2019},

  month        = {Tue Oct 15 00:00:00 EDT 2019}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.jallcom.2019.07.142

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 21 works

Citation information provided by
Web of Science

Figures / Tables:

Figure 1: Ordered and disordered Ni-Fe alloys considered in this work. (a) L1₂ NiFe₃, (b) disordered NiFe_3, (c) L1₀ NiFe, (d) disordered NiFe, (e) L1₂ Ni³Fe and (f) disordered N_i3Fe.

All figures and tables (13 total)

Save / Share:

Export Metadata

Save to My Library

Figures / Tables found in this record:

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

Similar Records in DOE PAGES and OSTI.GOV collections:

Atomistic simulation of point defects and diffusion in B2 NiAl

Journal Article Mishin, Y ; Farkas, D - Scripta Materialia

NiAl is a strongly ordered compound with a large atomic size difference between the components. Due to these features it demonstrates the so-called triple-defect mechanism of compositional disorder with Ni anti-structural atoms in Ni-rich compositions and Ni vacancies in Al-rich compositions. Diffusion mechanisms in triple-defect compounds are more involved than in antisite disorder compounds. Because every Ni atom in the B2 structure is surrounded by Al atoms and vise versa, every nearest-neighbor (NN) jump of a vacancy induces local disorder, which is very unfavorable. The authors therefore have to consider diffusion of Ni and Al along their own sublattices bymore »« less
https://doi.org/10.1016/S1359-6462(98)00206-1
Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni₃Al-based γ' phase

Journal Article Zhao, Shijun ; Osetsky, Yuri N. - Acta Materialia

The ordered L1₂ γ' Ni₃Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ' phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo)₃Al γ' phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ' phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics andmore »« less
https://doi.org/10.1016/j.actamat.2021.116704

Full Text Available
Reordering kinetics and magnetic properties of mechanically disordered nanocrystalline L1[sub 2]-type Ni[sub 3]Al + Fe alloys

Journal Article Yavari, A R - Acta Metallurgica et Materialia; (United States)

The paramagnetic disordered high temperature states of L1[sub 2] or [gamma][prime]-type Ni[sub 3]Al-Fe alloys become ferromagnetic at low temperatures if retained in metastable disordered ([gamma]) state. Using mechanical attrition (milling) which also transforms the material into nanocrystalline form, various Ni[sub 3]Al-Fe alloys have been prepared in metastable-[gamma] form and their magnetizations M([gamma]) and M([gamma][prime]) and Curie temperatures [Tc] ([gamma]) and [Tc]([gamma][prime]) measured. Fe atoms possess a giant magnetic moment in these alloys and polarize neighboring Ni atoms but this polarization effect is lower in the disordered state due to a lower number of Fe-Ni nearest neighbors resulting in M([gamma])
https://doi.org/10.1016/0956-7151(93)90248-Q
Kinetic lattice Monte Carlo simulations of diffusion and decomposition kinetics in Fe-Cu alloys: Embedded atom and nearest neighbor potentials

Book Wirth, B D ; Odette, G R

In principle, Kinetic Lattice Monte Carlo (KLMC) methods can accurately simulate the precipitation of coherent phases by tracking the motion of a vacancy and the corresponding diffusion and clustering of solutes. The fidelity of the KLMC simulations depends primarily on the validity of the assumed interatomic potentials. These potentials must provide accurate solute-solute-solvent-vacancy energetics over the length scales relevant to the physical decomposition paths. Simple nearest neighbor (NN) potentials, used in previous KLMC of decomposition kinetics of dilute Fe-Cu alloys are generally not able to reproduce alloy property combinations like vacancy formation energies, dilute heats of solution and the coherentmore »« less
Ordering versus disordering tendencies in mechanically alloyed (Ni[sub x]Fe[sub 1[minus]x])Al alloys

Journal Article Schroepf, H ; Kuhrt, C ; Schultz, L ; ... - Scripta Metallurgica et Materialia; (United States)

(Ni[sub x]Fe[sub 1[minus]x])Al alloys (x = 0...1) were prepared by mechanical alloying of elemental powders and by intensive mechanical milling of master alloys for x = 0 and 1. Both mechanical-milling and mechanical alloying results in single phase alloy powders with highly strained nanometer sized crystals. The degree of long-range order after milling was found to vary with composition x. NiAl exhibited an almost completely ordered structure (B2-type). With increasing Fe content, the LRO parameter S drops continuously to S = 0 for FeAl. This difference in LRO is attributed to: (1) enhanced thermally activated reordering of the Ni-rich alloysmore »« less
https://doi.org/10.1016/0956-716X(94)90310-7

Similar Records