Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles

doi:10.1016/j.matdes.2016.08.040

Materials & Design

Volume 110, 15 November 2016, Pages 644-652

https://doi.org/10.1016/j.matdes.2016.08.040 Get rights and content

Highlights

•
The adhesion energy, interface stability, interface bonding and magnetism of various LaAlO₃/Ni interfaces were investigated.
•
The effectiveness for LaAlO₃ as the heterogeneous nucleus of Ni grains was analyzed.
•
The interfacial energy can be smaller than σ_Ni(l)/Ni(s), and LaAlO₃ can be the heterogeneous nucleus of Ni grains.

Abstract

In this work, the adhesion energy, interfacial energy, interface bonding and interface magnetism of LaAlO₃/Ni interface were calculated by the first-principles method. Meanwhile, the effectiveness of LaAlO₃ as the heterogeneous nucleus of Ni grains was also analyzed. The results show that the W_ad of the AlO₂-O-OT interface is the largest, which is 3.58 J/m². Those of the LaO-OT interface and AlO₂-Al-OT interface are followed. While that of the LaO-MT interface is the smallest. Interface magnetism analysis shows that the AlO₂-terminated interface enhances the polarization of Ni atom, and the LaO-OT interface has a little influence on the polarization of Ni atom, while the LaO-MT interface reduces the polarization of Ni atom. The LaO-terminated interface is more stable than the AlO₂-terminated interface when Δμ_Al is low. While the AlO₂-terminated interface becomes more stable when Δμ_Al is high. When Δμ_Al is less than − 14.15 eV and − 11.74 eV, the interfacial energy of the LaO-MT interface and LaO-OT interface is smaller than the liquid/solid interfacial energy of Ni (σ_Ni(l)/Ni(s)). When Δμ_Al is more than − 9.09 eV and − 6.63 eV, the interfacial energy of the AlO₂-O-OT and AlO₂-Al-OT interfaces is smaller than σ_Ni(l)/Ni(s). Therefore, LaAlO₃ can be the heterogeneous nucleus of Ni and refine Ni grains.

Graphical abstract

Introduction

With excellent wear resistance, high-temperature oxidation and corrosion resistance, Ni-based alloy (such as NiCrBSi, Ni + WC) coatings were widely applied in mineral processing, oil exploration, cement and steel industries [1], [2], [3], [4]. By adding hard phases into the Ni-based alloy coatings, the hardness and wear resistance of the coatings were increased simultaneously [5], [6]. However, with the existence of hard phases, the toughness of the coatings was decreased. Therefore, it is significant to increase the toughness, and ensure the hardness and wear resistance of the Ni-based coatings [1], [7], [8].

By adding rare earth (RE) oxides (such as CeO₂, La₂O₃), the mechanical property, corrosion resistance and oxidation resistance of the Ni-based alloy coatings are improved [9], [10]. Many researches [7], [8], [9], [10], [11], [12], [13] have reported the effect of RE oxides (CeO₂, La₂O₃) additives on the microstructure and mechanical property of the Ni-based coatings. S.P. Sharma [7] studied the influence of La₂O₃ on the microstructure, hardness and wear behavior of flame sprayed Ni based coatings, and found that the La₂O₃ additive can refine the grain size, and improve wear resistance of the coatings. Parisa Farahmand [8] investigated the corrosion and wear behavior of laser cladded Ni-WC coatings with the addition of La₂O₃. The result showed that when an optimal addition of La₂O₃ is 1 wt.%, the grain size of Ni binder is refined and the corrosion resistance and wear resistance of the coatings can be improved. Z.Y. Zhang [11] researched the effect of CeO₂ on the microstructure and wear behavior of thermal spray welded NiCrWRE coatings, and indicated that the hardness and wear resistance of the coatings are significantly increased by the CeO₂ additive. However, the grain refinement mechanism of Ni-based coating has been rarely reported by experiment.

Currently, the first-principles calculation based on density functional theory (DFT) as an important microscopic study method has been widely used in modern science. It can not only analyze detailed atomic and electronic structures of the interface, but also calculate the interfacial adhesion work and interfacial energy, which is crucial to deeply explain the phenomena of heterogeneous nucleation [14], [15], [16], [17]. Especially, the adhesion work and interfacial energy can reflect the binding strength and interfacial stability of the interface, which affects the heterogeneous nucleation rate directly. Han [14] calculated the interface properties of Al/TiB₂ interface by the first-principles method, and indicated the theoretical mechanism of TiB₂ as heterogeneous nucleation of Al grains. J. Yang [15] calculated the interface adhesive energy, interfacial energy, electronic structure and bonding of austenite/LaAlO₃ interface, and proved that LaAlO₃ can be the heterogeneous nucleus of austenite and refine austenite grains. H.L. Zhang [16] investigated the structural properties of the liquid/solid interface between TiB₂ substrate and Al melt during heterogeneous nucleation by first-principles calculations. K. Li [17] calculated the interface properties of Mg/Al₄C₃ interface, and analyzed the effectiveness of Al₄C₃ as the heterogeneous nucleus of Mg grains. Therefore, in this work, the grain refinement mechanism of Ni-based coating with La₂O₃ additive will be investigated by the first-principles method.

In the molten pool with RE oxide La₂O₃ additive, there are many chemical reactions existing at high temperature. La₂O₃ will transform into various La inclusions by reacting with the impurity elements Al, O and S, which indicates that La₂O₃ can play a role for deoxidizing and desulfuring [9], [18]. Our group's prophase research [19] indicated that, in various La inclusions, the formation free energy of LaAlO₃ is the minimum, which proves that LaAlO₃ is formed in the melt pool preferentially. Therefore, in the Ni-based coating with La₂O₃ additive, whether the La inclusion LaAlO₃ can be the heterogeneous nucleus of Ni and refine Ni grains will be investigated in this work.

In the present study, the interface adhesion energy, interfacial energy, interface bonding and interface magnetism of polar LaAlO₃(100)/Ni(100) interface were calculated by using first-principles method, which can provide theoretical basis for LaAlO₃ as the heterogeneous nucleus of Ni grains.

Section snippets

Calculation method

All calculations in this work were performed by first-principles method based on density functional theory (DFT), as implemented in the Cambridge serial total energy package (CASTEP) code. The ultrasoft pseudopotentials were employed to represent the interactions between valence electrons and ionic core. Generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) approach was applied to describe the exchange-correlation functional [20]. Because d and f electrons exist in La atom,

Bulk properties of LaAlO₃ and Ni

In order to assess the accuracy of the computation methods, a series of calculations on the bulk LaAlO₃ and Ni were performed firstly. The calculated optimum lattice constant of bulk LaAlO₃ is α = 3.837 Å, which is in well agreement with the experimental value (α = 3.828 Å [25]) and other reported results (α = 3.839 Å [18], α = 3.807 Å [26]). For bulk Ni, the calculated optimum lattice constant is α = 3.536 Å, which is also in line with the experimental data (α = 3.52 Å [27]) and those from literatures (α = 3.540 Å

Conclusions

The interface adhesion energy, interfacial energy, interface bonding and interface magnetism of LaAlO₃/Ni interface were calculated by the first-principles method in this work, which aimed at analyzing the effectiveness of LaAlO₃ as the heterogeneous nucleus of Ni grains. Four interface structures of AlO₂-Al-OT, AlO₂-O-OT, LaO-OT and LaO-MT were taken into account in this work. The conclusions are given as follows:

1.
When the atomic layers n ≥ 7, both LaAlO₃ (100) slab and Ni (100) slab reach

Acknowledgments

The authors acknowledge financial support by the National Natural Science Foundation of China under the Contract Nos. 51271163 and 51471148, and the Hebei Province Basic Research Foundation of China under the Contract No. 16961008D.

References (43)

Z.K. Weng et al.
Wear resistance of diode laser-clad Ni/WC composite coatings at different temperatures
Surf. Coat. Technol.
(2016)
K. Liu et al.
In-situ reactive fabrication and effect of phosphorus on microstructure evolution of Ni/NiAl intermetallic composite coating by laser cladding
Mater. Des.
(2016)
Z. Shafiee et al.
Electrodeposition of nanocrystalline Ni/Ni-Al₂O₃ nanocomposite modulated multilayer coatings
Mater. Des.
(2016)
T. Liyanage et al.
Microstructures and abrasive wear performance of PTAW deposited Ni-WC overlays using different Ni-alloy chemistries
Wear
(2012)
L. Benea et al.
Fretting and wear behaviors of Ni/nano-WC composite coatings in dry and wet conditions
Mater. Des.
(2015)
S.P. Sharma et al.
Effect of La₂O₃ addition on the microstructure, hardness and abrasive wear behavior of flame sprayed Ni based coatings
Wear
(2009)
P. Farahmand et al.
Corrosion and wear behavior of laser cladded Ni-WC coatings
Surf. Coat. Technol.
(2015)
K.L. Wang et al.
Rare earth elements modification of laser clad nickel based alloy coatings
Appl. Surf. Sci.
(2001)
K.L. Wang et al.
Microstructure and corrosion resistance of laser clad coatings with rare earth elements
Corros. Sci.
(2001)
Z.Y. Zhang et al.
Effect of CeO₂ on the microstructure and wear behavior of thermal spray welded NiCrWRE coatings
Wear
(2007)

Z. Zhang et al.

Tribological properties of flame sprayed Fe-Ni-RE alloy coatings under reciprocating sliding

Tribol. Int.

(2006)

J. Yang et al.

Mechanical properties of the hardfacing alloys with different La₂O₃ additives and the mechanism analysis by first-principles calculations

Mater. Sci. Eng. A

(2014)

K. Li et al.

First-principles calculations on Mg/Al₄C₃ interfaces

Appl. Surf. Sci.

(2013)

J. Yang et al.

LaAlO₃ as the heterogeneous nucleus of ferrite: experimental investigation and theoretical calculation

J. Alloys Compd.

(2016)

Y.F. Zhou et al.

Influence of La₂O₃ addition on microstructure and wear resistance of FeCrC cladding formed by arc surface welding

J. Rare Earths

(2012)

Y. Wang et al.

Thermodynamic properties of Al, Ni, NiAl, and Ni₃Al from first-principles calculations

Acta Mater.

(2004)

R.S. Dutta et al.

Formation of aluminides on Ni-based superalloy 690 substrate, their characterization and first-principle Ni(111)/NiAl(110) interface simulations

Surf. Coat. Technol.

(2013)

W.R. Tyson et al.

Surface free energies of solid metals: estimation from liquid surface tension measurements

Surf. Sci.

(1977)

J. Li et al.

First-principles study of Al/A1₃Ti heterogeneous nucleation interface

Appl. Surf. Sci.

(2014)

J. Guo et al.

Stability of eutectic carbide in Fe-Cr-Mo-W-V-C alloy by first-principles calculation

Mater. Des.

(2016)

Y.J. Xian et al.

Interfacial properties and electron structure of Al/B₄C interface: A first-principles study

J. Nucl. Mater.

(2016)

Cited by (25)

Understanding the atomic and electronic structure of the NbC(111)/Cu(111) interface via first principles calculation
2023, Materials Today Communications
This study presents a detailed investigation of the atomic structures and electronic properties of NbC(111)/Cu(111) interfaces using first-principles calculations based on density functional theory. Eight possible interface models were studied by considering two different terminations and four stacking positions of NbC(111). And the atomic structure, adhesion work, interfacial energy and electronic structure of six stable NbC(111)/Cu(111) interfacial structures were investigated in depth. The results of the study indicate that among these eight models, the C-hcp-Cu interfacial configuration is the most stable and desirable choice. In addition, the electronic structure analysis shows that the major interfacial bonds at the Nb-terminal and C-terminal interfaces are CuNb covalent bond and CuC covalent bond, respectively.
Role of BaTiO<inf>3</inf> crystal surfaces on the electronic properties, charge separation and visible light–response of the most active (001) surface of LaAlO<inf>3</inf>: A hybrid density functional study
2023, Chemical Physics Impact
Surface engineering has been proved as an efficient technique to boost charge separation and visible light absorption of semiconductor photocatalyst materials. Herein, we offer a first insight into the photocatalytic properties and electronic structure of cubic LaAlO₃(001) modified with cubic BaTiO₃ (001), (011) and (111) surfaces. Compared to the bulk LaAlO₃, the BaTiO₃/LaAlO₃(001) heterostructures showed superior redshift of absorption, work functions and a suitable staggered type–II band alignment to separate the photoinduced carriers. The BaTiO₃(001) surface coupled with LaAlO₃(001) surface show improved visible light photoactivity owing to the more surface complex and terminal barium atoms forming the main active adsorption sites on its surface. These findings offer new insight into the understanding of preferential exposure of photocatalytic active surfaces, which will aid in designing active heterostructures for photocatalytic reactions, as well as understanding the mechanism of photocatalysis.
First-principles study of the behaviors of He atoms at TiC(110)/V(110) interface
2023, Journal of Physics and Chemistry of Solids
The behaviors of He atoms at TiC(110)/V(110) interface with center-site stacking, which has the most covalent-ionic bond, using first-principles calculations are studied to clarify the effect of TiC-precipitate on the He bubble formation in the vanadium alloys. The results show that He atom prefers to dissolve at TiC/V interface compared with bulk vanadium, and the dissolved He atom would cause the interface to swell, but has little influence on the electronic properties of the interface. It can be explained by He atom with a typical closed shell structure, which is hardly chemically reactive with other elements. The TiC-precipitate promotes the vacancies formation at the interface. He atoms are easier to dissolve at the interface where exists vacancies. The maximum number of He atoms that can be trapped by the interface with V monovacancy is thirteen, moreover the interface can trap more He atoms with the increasing of vacancies. In addition, the smallest energy barrier of He atom from the interface to the interior bulk vanadium is 0.67 eV, which is almost six times higher than that in bulk vanadium (0.11 eV), suggesting that the He atom dissolved at the interface is difficult to escape to bulk vanadium. In conclusion, TiC/V interface is a possible nucleation position of He bubbles. The findings can provide the theoretical strategy for further designing, fabricating and processing of vanadium alloys used in nuclear structure materials.
Stability and fracture mechanism of α-Fe/V<inf>6</inf>C<inf>5</inf> interface in high vanadium Fe-based alloys by first-principles calculations
2023, Surfaces and Interfaces
V₆C₅ is one kind of typical and stable vanadium carbides observed in the experiments. The α-Fe/V₆C₅ interface properties have an important effect on the mechanical properties of high vanadium Fe-based alloys, but the interface structure and fracture mechanism are unknown. Herein, the properties of α-Fe(001)/V₆C₅(001) coherent interface are studied by first-principles calculations including surface energy (σ), work of adhesion (W_ad) and interfacial energy (γ_int). According to the results of work of adhesion and interfacial energy, MT stacking sequence of V-termination (V-MT) is the most stable interface structure. The electronic structures of α-Fe (001)/V₆C₅(001) interfaces reveal the formation of Fe-V, Fe-C and V-C bonds. A large amount of charge transfer between Fe and C (V) and shared electrons are in the interface, indicating that these bonds are a mixture of ionic and covalent bonds. However, during the first-principles tensile simulation, the V-terminated interface is finally destroyed due to the fracture of Fe-V bonds at the interface, while a new structure about Fe and C is formed at the C-terminated interface. The strong Fe-C bonds lead to the better tensile performance of C-terminated interface than V-terminated interface. This work provides a deeper understanding on the strengthening mechanism of high vanadium Fe-based alloys.
Effects of WS<inf>2</inf> and Ti<inf>3</inf>AlC<inf>2</inf> additions on the high temperature wear properties of laser cladding YW1/NiCoCrAlY tool coating
2021, Ceramics International
Citation Excerpt :
The measured Pa/Ca of YW1, YW1-WS2 and YW1-Ti3AlC2 coatings were 1.54%, 0.75%, and 0.71%, respectively, indicating that the addition of WS2 and Ti3AlC2 phases resulted in a slight refinement of coating grains and a half of Pa/Ca. This was because the second phases formed nucleation particles, increasing the nucleation rate to achieve the effect of grain refinement [30]. Meanwhile, the distribution of unmelted WC particles was more uniform, and the addition of second phase made the stress field in the coating more complicated, which improved the uniformity of coating phase distribution and reduced the Pa/Ca [19].
In order to improve the wear resistance of shield machine tools, WS₂ and Ti₃AlC₂ reinforced YW1/NiCoCrAlY tool coatings were fabricated on T-4241 high-speed steel by laser cladding (LC). The morphologies, elements and phases composition of obtained coatings were analyzed using an ultra-depth of field microscope (UDFM), scanning electron microscope (SEM), energy dispersive spectroscope (EDS) and X-ray diffraction (XRD). The effects of WS₂ and Ti₃AlC₂ additions on the microstructure and high temperature wear properties of YW1 coating were investigated. The results show that there are no cracks on the coating surfaces and cross-sections, indicating that NiCoCrAlY bonding layer (BL) has a good adhesion effect. In addition, the coating grains are cellular crystal, equiaxed dendrite and spherical WC particles. The microhardness of YW1, YW1-WS₂ and YW1-Ti₃AlC₂ coatings are 1113 ± 52, 1005 ± 54, and 1042 ± 36 HV₁, respectively. After WS₂ and Ti₃AlC₂ additions, the COFs of coatings are reduced by 20.9% and 39.1%, respectively, and the corresponding wear rates are reduced by 35.1% and 65.4%, respectively, showing that the self-lubricating phases significantly improve the high temperature wear resistance of YW1 coating. The main wear mechanism is adhesive wear, while oxidative wear and abrasive wear accelerate material loss. The YW1-Ti₃AlC₂ coating forms a continuous self-lubricating film during the wear process, resulting in the best high temperature wear resistance.
Refinement mechanism of (Ti, Nb)(C, N) carbonitride in hypereutectic Fe-Cr-C-Ti-Nb-N coating by CeO<inf>2</inf>: A first principles study
2021, Materials Today Communications
The interface relationship between (Ti, Nb)(C, N) carbonitride and CeO₂ was calculated by first-principles method. The mechanism that CeO₂ as the nucleus of (Ti, Nb)(C, N) carbonitride in Fe-Cr-C-Ti-Nb-N coating was analyzed. The microstructure of the hypereutectic Fe-Cr-C-Ti-Nb-N-CeO₂ coating was observed in this paper. The calculated results show that, by calculating the phonon dispersion curves and binding energy, the most stable structure of (Ti, Nb)(C, N) carbonitride is Ti₃NbCN₃. The two-dimensional lattice misfit between Ti₃NbCN₃(111) and CeO₂(100) is 6.47 %, which indicates that CeO₂ as nucleus of Ti₃NbCN₃ is medium-effective. The four interface structures (O-TiNb, O-CN, Ce-TiNb and Ce-CN) were established between Ti₃NbCN₃(111) plane and CeO₂(100) plane, in which, the interface adhesive work of the O-TiNb interface is the largest, which is 7.66 J/m², and its interfacial energy is the smallest, which is -0.82 J/m². It indicates that this interface is stable from a thermodynamic point of view. The bond of the O-TiNb interface is mainly covalent. Therefore, CeO₂ can be effective heterogeneous nucleus to refine Ti₃NbCN₃. The experimental results show that, the coarse primary M₇C₃ carbides are distributed on the matrix of hypereutectic Fe-Cr-C coating. By adding Ti, Nb, N elements and CeO₂ to the coaing, CeO₂ can be used as heterogeneous nucleus to refine Ti₃NbCN₃, and thus further refine the primary M₇C₃ carbides.

View all citing articles on Scopus

View full text

Investigation on grain refinement mechanism of Ni-based coating with LaAlO3 by first-principles

Highlights

Abstract

Graphical abstract

Introduction

Section snippets

Calculation method

Bulk properties of LaAlO3 and Ni

Conclusions

Acknowledgments

Surf. Coat. Technol.

Mater. Des.

Mater. Des.

Wear

Mater. Des.

Wear

Surf. Coat. Technol.

Appl. Surf. Sci.

Corros. Sci.

Wear

Tribol. Int.

Mater. Sci. Eng. A

Appl. Surf. Sci.

J. Alloys Compd.

J. Rare Earths

Acta Mater.

Surf. Coat. Technol.

Surf. Sci.

Appl. Surf. Sci.

Mater. Des.

J. Nucl. Mater.

Investigation on grain refinement mechanism of Ni-based coating with LaAlO₃ by first-principles

Bulk properties of LaAlO₃ and Ni