Σ3 Grain Research Articles

Effect of alloying solutes on hydrogen segregation at pure iron Σ3(111) grain boundary: First-principles calculation

Hydrogen segregation behaviors at BCC-Fe Σ3 (111) grain boundary (GB) as well as the effects of alloying solutes were studied by the first-principles method. The segregation energy of alloying solutes at different periods presents a concave-down parabolic-like relationship with the atomic number, and the 4 d transition alloying solutes show a higher averaged segregation tendency. At the favorable trapping site, hydrogen segregation energy decreased by increasing the number of hydrogen atoms up to 0.85/Å2 in the plane vertical to the GB. Mo, Tc, Ru, Ta, W, Re, Os, and Ir strengthen GB and inhibit hydrogen segregation. Significantly, the interaction between alloying solutes and hydrogen segregation was elucidated by emphasizing the separation of the chemical and the mechanical contributions, and appropriate descriptors on hydrogen segregation energy influenced by alloying solutes were screened. This work offers theoretical backing to comprehend hydrogen segregation behaviors and the effects of alloying solutes to design advanced high-strength steels resistant to hydrogen embrittlement.

Magnetic field-assisted electrochemical additive manufacturing of nickel structure: Growth mechanism and microstructural evolution

The microstructure and crystal texture of magnetically assisted electrochemical additive manufacturing parts play crucial roles in their mechanical properties and applications. This paper elucidates the electrocrystallization process of electrochemical additive manufacturing by constructing a magnetically assisted setup and exploring both nucleation mechanisms and growth kinetics. The electrochemical behavior of the system was analyzed using electrochemical methods under different magnetic field strengths. Nickel structures with aspect ratios of 7.0 and 8.2 were fabricated using the experimental setup, and their morphology, crystal texture, and microstructure were characterized. The results showed that without applying a magnetic field, the nucleation mechanism followed three-dimensional instantaneous nucleation under diffusion control. Under magnetic field conditions, forced convection, double layer charging, and hydrogen evolution reactions were combined to modify the S-H nucleation model, demonstrating that the magnetic field can significantly enhance the nucleation rate and number of nuclei. The initial growth of the microstructure did not exhibit preferential solid orientation, primarily forming refined equiaxed grains. Subsequently, a characteristic pentagonal structure developed, followed by spiral dislocation growth, with a significant transformation of equiaxed grains into columnar crystals. The crystal orientation eventually evolved to <110>, with many twin boundaries, among which Σ3 grain boundaries accounted for more than 55 %. Applying a magnetic field improved processing efficiency, altered the morphology and texture of the material, refined the grains, and increased the types of twins. These results provide theoretical and experimental support for electrochemical additive manufacturing.

Structural evolution and mechanical response of multiple Al Σ5(210) grain boundaries with segregation of solute atoms: First-principles study

Grain boundary (GB) segregation of solute atoms is a key factor affecting the microstructure and macroscopic properties of materials. In this study, first-principles calculations were carried out to investigate the effect of solute atoms (Mg and Cu) segregation on the structural evolution and mechanical response of Al ground-state Σ5(210) GB (GB-Ⅰ) and metastable Σ5(210) GBs (GB-Ⅱ and GB-Ⅲ). The GB energy, segregation energy, and the theoretical tensile strength of the multiple Σ5(210) GBs were calculated. The results show that both Mg and Cu atoms tend to segregate in the boundary plane, thus reducing GB energy and improving GB stability. The segregation of Cu atoms reduced the GB energy more significantly than that of Mg atoms. The segregation of solute atoms can change the symmetric GB structure into an asymmetric one or induce GB phase transformation. The theoretical strength of GB-I is weaker than that of the metastable GB-II with higher GB energy, suggesting that grain boundaries with higher energy are not necessarily unstable. In addition, the effect of solute atom segregation on the GB strength depends not only on the type of element but also on the specific GB structure. The weakening effect of Mg segregation in GB-I and GB-II is due to the weak MgAl bond which enlarges the low charge density region of GB and increases the free volume of GB. The strengthening of GB-I and GB-II by Cu segregation mainly depends on the stronger AlCu bond than AlAl bond along the GB fracture path. The enhanced strength of GB-III with Mg and Cu segregation is attributed to the GB structural phase transformation caused by the segregation of solute atoms. The calculation results further elucidate the relationship between element segregation and grain boundary characteristics.

A comprehensive investigation of Kingery type Σ3 (111) grain boundaries in TiC, TaC, and WC

Carbide materials find extensive application as tool materials due to their exceptional properties, encompassing high hardness, wear resistance, and robust strength. Exhibiting diverse bonding characteristics, carbides constitute a pivotal material class in modern-day technologies. The structural and energetic attributes of grain boundaries play a vital role in understanding the properties of polycrystalline materials, necessitating an examination of the grain boundary regime. In this study, metal carbide grain boundaries, specifically the Kingery type Σ3 (111) grain boundaries in TiC, TaC, and WC, were systematically investigated utilizing density functional theory calculations. The scrutiny comprehends their structural, electronic, mechanical, and thermal properties. Results show that the investigated grain boundaries are energetically stable. The calculated electronic properties further unveil the presence of metallic behavior. Dynamic stability was observed at 0 K for Σ3 (111) grain boundaries constructed from the L10 cubic lattice structure in TiC, while phonon softening was observed for the Σ3 (111) grain boundaries structures in TaC and WC. Thermodynamic properties, including Helmholtz free energy, heat capacity, and entropy, were thoroughly scrutinized. Mechanical properties suggest the ductile behavior with significant metallic nature of considered grain boundary systems. The study extended to thermal properties, examining the lattice thermal conductivity (κL) of the considered grain boundary systems. It was observed that the Σ3 (111) grain boundary in TiC significantly increases the thermal conductivity.

RESISTANCE OF FERRITE-PERLITE STEEL TUBING BRANCH PIPE METAL TO DESTRUCTION IN HYDROGEN SULFIDE MEDIUM

This paper discusses the problems of resistance of the metal of the tubing branch pipe (tubing) to the process of its destruction in a medium containing hydrogen sulfide and when exposed to external forces. A 73х73 tubing nozzle made of 38G2SFA steel was selected as the material for research. The tubing fragment was destroyed during production well operation. To establish the reasons for the failure of the tubing nozzle, a visual inspection was carried out, tests were performed to assess the hardness and mechanical properties, the microstructure and microtexture of the metal were analyzed using scanning electron microscopy (SEM) methods. To analyze the nature of the distribution of introduced defects, the mutual orientation of structural components and crystallographic texture, studies were carried out by the method electron backscatter diffraction (EBSD). Studies of the suspended branch pipe, which does not have chemical protection, showed that the cause of its destruction was hydrogen sulfide stress corrosion cracking (SSCC) as a result of hydrogen embrittlement and the action of external tensile forces exceeding the yield strength of the metal. It was established that as a result of the interaction of hydrogen sulfide of the distilled product with the metal of the branch pipe, hydrogen embrittlement of the material of the branch pipe occurred. The process of hydrogen embrittlement of the fragment was proved by detecting hydrogen blisters in the metal microstructure and establishing the process of coalescence of neighboring inclusions. In addition, the results of the test to measure the hardness of the metal along the wall thickness further supported the hypothesis of hydrogen embrittlement of the tubing. EBSD analysis showed that the threaded part of the branch pipe is characterized by a small size of structural elements and an increased density of introduced defects (geometrically necessary dislocations), which are a promising site for the deposition of molecular hydrogen. It is concluded that reaching the limit concentration of molecular hydrogen reduces the binding energy of metal atoms and this process initiates the formation of pores. It has been established that the development of cracks along large-angle grain boundaries is facilitated, and small-angle and coincidence site lattice (Σ3, Σ5, Σ11 and Σ13b) grain boundaries are active barriers to crack propagation. It has been shown that by optimizing the elemental composition of steel, controlling the microstructure, crystallographic texture, as well as the type and state of grain boundaries, new pipeline steels can be produced that are more resistant to SSCC.

Unveiling the geometrical and mechanical properties of Σ3 (111) grain boundaries in Ni-based alloys: From interfacial insights

Understanding the properties of interfaces and grain boundaries is pivotal for advancing the design and performance of modern materials and devices. The mechanical strength and durability of materials are significantly influenced by the integrity of these interfaces and grain boundaries. In this study, we employ density functional theory calculations to investigate the geometries, electronic properties, and mechanical behaviors of Σ3 (111) grain boundaries in Ni, AlNi3, and FeNi3 systems. Result reveals that these grain boundaries exhibit trigonal, hexagonal, and hexagonal close-packed structures with minimal bond length distortions, attributed to specific misorientation angles of 60°. They also demonstrate bonding characteristics akin to their corresponding polycrystalline bulk materials, indicating stability and twist character with anti-phase boundaries. Evaluation of grain boundary energetics indicates low energy values and stability across the studied systems. Furthermore, we conduct a detailed examination of the interfacial grain boundary structures of Σ3 (111) Ni/AlNi3 and Σ3 (111) Ni/FeNi3, revealing trigonal closed space configurations with twist character and anti-phase boundaries. Electron localization in interfacial regions suggests a metallic nature of interfacial bonds, supported by density of state calculations and positive Cauchy pressure. Assessment of mechanical properties indicate ductile behavior due to structural heterogeneity, moderate anisotropy. Overall, present study underscores the enhanced mechanical properties resulting from heterogeneity, offering promise for future applications in advanced materials and devices. Additionally, a comparative analysis with highlights the advancements and contributions of this study to the existing body of knowledge.

The comprehensive study on texture evolution and recrystallization behavior of twin-roll strip casting Fe-50 %Co alloy

The iron-cobalt soft magnetic alloy exhibits excellent properties such as high saturation magnetic induction, high magnetic permeability, and high Curie temperature, making it widely used in areas like aviation generators and electric motors. However, traditional iron-cobalt alloy strip materials often suffer from a high magnetic anisotropy constant, which hinders their performance in practical applications. In this study, twin-roll strip casting was employed to produce Fe-50Co soft magnetic alloy cold-rolled strip materials. The research findings reveal that the initial microstructure of the Fe-50Co alloy strip prepared through twin-roll strip casting is primarily composed of coarse columnar grains and equiaxed grains, with a strong {001} orientation for the columnar grains. Notably, a significant number of Σ3 grain boundaries are present within the cast strip. These grain boundaries effectively reduce dislocation accumulation during the cold rolling process and subsequently minimize the nucleation sites for γ-texture during subsequent annealing. Furthermore, a strong {001}<uv0> texture is formed in the finished strip material after cold rolling and annealing, resulting in superior magnetic properties. The alloy exhibited excellent magnetic properties after annealing at 900 ℃ for 5 h followed by furnace cooling to 750 ℃ with the cooling rate of 50 ℃/h and then to 300 ℃ with the cooling rate of 180 ℃/h, the B5000 was ∼ 2.417 T, P1.5/400 was ∼22.651 W/kg and P2/1000 was 183.51 W/kg. These findings provide valuable insights for the development of Fe-50Co alloys with excellent magnetic properties.

Grain boundary junction disclinations in nanoparticles

Grain boundary junction (GBJ) disclinations are ubiquitous at the nanoscale in icosahedra and decahedra. These structural motifs consist of several tetrahedra sharing a twin grain boundary. According to the coincident site lattice (CSL) theory this twin grain boundary is referred to as Σ3<110>{111} grain boundary. In the present work, GBJ disclinations involving a low energy grain boundary Σ11<110>{113} are reported. Σ3−Σ3−Σ11 triple junction disclination is energetically preferred at the nanoscale as opposed to the ideal (without any misorientation mismatch) Σ3−Σ3−Σ9 triple junction. Molecular dynamics simulations are employed to study the disclinations in three dynamical processes key for nanoparticle synthesis − growth, coalescence, and solidification; across three metal systems Ag, Cu, and Pt which cover a range of stacking fault energies. Results indicate that Pt has a higher preference for disclinations while they are almost non-existent in Cu and to a lesser degree in Ag. Several types of disclinations have been identified and catalogued. Gaussian images (used as a proxy for simulating scanning transmission electron microscopy high angle annular dark field images) reveal that some of the disclinations induce artifacts which makes it non-trivial to identify them even when they are present in experimental particles. A key characteristic of the GBJ disclinations is the rapid change in misorientation angle around Σ11 grain boundary with distance away from the disclination. In this scenario, there is a need to reassess the methodology currently in use for identification of grain boundary type at the nanoscale.

Effect of alloying elements on zinc-induced liquid metal embrittlement in steels: A first-principles study

Liquid metal embrittlement (LME) induced by Zn melt in galvanized steels during spot-welding poses a significant challenge to the advancement of the automotive industry. A critical strategy to address this challenge is identifying promising alloying elements capable of mitigating LME. High-throughput first-principles calculations were employed to investigate the segregation behavior of 22 common alloying elements at the Σ5(310) grain boundary of iron and their impact on the grain boundary energy. The results indicate that volume distortion upon doping of the alloying elements predominantly influences their segregation behavior, while the weak bonding between Zn and Fe is responsible for the grain boundary embrittlement. Exploration of solute interaction between Zn and the other alloying element in the Fe grain boundary model reveals that the attraction between metallic doping elements and Zn correlates with both the elastic effects and the magnetic properties of the dopant, while the repulsion between non-metallic elements and Zn is primarily governed by the elastic effects. Separating the grain boundary strengthening energy into mechanical and chemical contributions shows that they correlate linearly with variations in volume of the doping site and changes in bond energy for bonds associated with the doping site at the grain boundary, respectively. Accordingly, the strengthening effect of the doping elements can be estimated by evaluating the induced changes in local volume and bond energies on grain boundaries. Furthermore, potential alloying elements to mitigate the Zn-induced LME are screened and discussed, with B and Mo being the most promising candidates.

First-principles analysis of intergranular fracture in UN by Σ5(210) grain boundary segregated Xe and vacancy

Segregation of irradiation-generated xenon (Xe) atoms and vacancies to grain boundary (GB) leads to instability and brittleness of uranium mononitride (UN). However, theoretical knowledge about the energetics of its defective interface is lacking, whereas there has been considerable attention on unirradiated UN in experiments. Using first-principles methods, herein we compute the energies of segregation and fracture for typical fission defects. We find that, compared with vacancy, Xe tends more to segregate to Σ5(210) GB, enhancing sensitivity to intergranular fracture. Our predictions clarify the fundamental embrittlement mechanism of irradiated UN GB, which has been discussed so far only on pristine one.

Structural transformation behavior of oxide scale during coiling of 0.9 wt% Cr-containing high-strength steel

The phase transformation mechanism of oxide scale on the surfaces of chromium (Cr)-free carbon steel and 0.9 wt% Cr-containing steel at different coiling temperatures and cooling rates was studied using thermal simulation and electron backscattering diffraction experiments. The results showed that the eutectoid transformation of both the steel followed the “C” curve relationship. The Cr-containing steel had a larger eutectoid transformation area fraction than the Cr-free carbon steel. The nose tip temperature of the eutectoid transformation of the oxide scale on the surfaces of Cr-free carbon steel and 0.9 wt% Cr-containing steel were 420∼510 °C and 420–480 °C, respectively. For the 0.9 wt% Cr-containing steel, the proportion of Σ3 and Σ13b grain boundaries in cubic Fe3O4 increased, followed by a decrease, when the coiling temperature decreased from 610 to 410 °C. The Σ3 and Σ13b grain boundaries of the Fe3O4 low-dimensional coincident site lattice had the highest proportion for 510 °C coiling temperature. The low-dimensional coincident site lattice grain boundaries could be used to enhance crack resistance and improve the oxide scale on the steel plate surface.

Hydride ion diffusion along grain boundaries in titanium nitride

Density functional theory (DFT) simulations are utilized to study the absorption and diffusion of hydride ions along four types of titanium nitride grain boundaries: open and compact structures of Σ5 (210)[001] and Σ5 (310)[001]. The absorption energy into bulk vacancies ranges from approx. −0.7 eV in TiN0.7 to −0.38 eV for a single vacancy in TiN, and shows a minor dependence on the hydrogen content in the structure. The absorption energy for vacancy sites at the grain boundaries ranges from −0.44 eV to −0.66 eV. Hydrogen absorption into interstitial sites at the grain boundaries is less favourable, in part due to a positive and fairly large zero-point energy contribution, with absorption enthalpies between −0.09 eV and 0.06 eV. The interstitial diffusion barriers are 1.34 eV and 0.83 eV in the open Σ5 (310) and Σ5 (210) grain boundaries, respectively. In the compact grain boundaries, the migrating hydrogen species changed oxidation state from a hydride ion (H0.5−) to a proton (H0.3+) at the transition state as it formed bonds to nitrogen along the diffusion path. The diffusion barriers are larger than in the corresponding open structures: 1.75 eV and 1.02 eV in the compact Σ5 (310) and Σ5 (210) structures, respectively. The considered grain boundaries and diffusion pathways cannot explain the fast interfacial hydride ion transport reported for hydrogen separation membranes based on TiNx thin films with columnar microstructure.

Evolution of microstructure and grain boundaries during annealing of high-purity tantalum materials

The microstructure and texture evolution of tantalum (Ta) during annealing were studied in this work, in addition to simulating and analyzing of the grain boundary motions and their interactions using molecular dynamics simulations (MD). The results showed that the evolution of the recrystallized texture in the surface region of Ta is different from that in the core region. Coincident site lattice (CSL) is significantly related to the grain orientation and thus directly affects the recrystallization texture. MD results showed that the grain boundary mobility rate is higher at low angle grain boundaries (LAGB), which implied that the mobility rate is influenced by the tilt angle. Lower mobility rate of high angle grain boundary (HAGB) possibly caused by a large number of stabilized Σ3 grain boundaries (GBs) between them. It is shown that the inhomogeneous distribution of the recrystallization texture during the annealing process can be possibly attributed to the presence of a large number of Σ3 GBs.

Investigation into hydrogen assisted fracture in Nickel oligocrystals

This study investigates the hydrogen embrittlement (HE) behavior of Nickel-201 alloy using the oligocrystal approach. To comprehend the influence of microstructure toward HE, various types of tensile oligocrystals (True-oligocrystals, Quasi-oligocrystals, Identical-oligocrystals, and Bi-crystal type oligocrystals) with diverse microstructure (in terms of Schmid factor distribution and grain boundary types) are generated using a combination of heat treatment and slicing method. The electron backscatter diffraction (EBSD) analysis is used to validate the development of the desired tensile oligocrystal samples. Identical oligocrystal samples established the transition in fracture mode from ductile transgranular (TG) to brittle intergranular (IG), solely driven by hydrogen uptake. Post-tensile deformation analysis validated the hydrogen-induced IG fracture initiation and propagation along the random high-angle grain boundaries (RHAGBs) only. Bi-crystal type oligocrystals with low angle grain boundaries (LAGBs) and coincident-site lattice (CSL) Σ3 grain boundaries exhibited resistance to hydrogen-induced intergranular fracture, thus establishing the ‘special’ nature of these grain boundaries against the HE under current testing conditions.

First-principles investigation of the Mg, Cu segregation at Al Σ5 (310) and Σ9 (221) symmetrical tilt grain boundaries

The segregation of alien solute atoms at grain boundaries (GBs) in nanocrystalline materials can dramatically affect their macroscopic properties. As important solutes in Al alloys, Mg and Cu atoms have been experimentally observed to segregate at GBs, which would render a significant impact on the material. In this work, first-principles calculations were used to conduct a systematic and comprehensive investigation to reveal the segregation behavior of Mg and Cu atoms at Al Σ5 (310) and Σ9 (221) GBs and its effect on GB properties. The negative segregation energy demonstrates that both Mg and Cu have a strong tendency to segregate to the Al GBs. Moreover, the segregation of Mg and Cu atoms can reduce the GB energy, indicating an increased thermodynamic stability of the GBs. Mechanical properties are explored by a combination of canonical Griffith fracture model with ab-initio tensile test method. Results reveal that the doped Mg will embrittle both GBs due to the elongation of interatomic bonds and depletion of charge density across the GBs. Contrarily, the segregated Cu contributes greatly to enhancing the GB strength by creating strong Cu-Al bonds with surrounding Al at GBs. Besides, the increased tensile separation displacement of GBs with Cu segregation also suggests an improved resistance to fracture, especially the Σ9 (221) GB. This work provides a theoretical understanding for the changes in microscopic properties of Al GBs caused by Mg and Cu segregation from an atomic and electronic level.

Impact of edge dislocation and grain boundaries on mechanical properties in CoCrCuFeNi high entropy alloy

This study uses molecular dynamics simulations to explore the mechanical behavior of a CoCrCuFeNi high-entropy alloy (HEA) with Σ5 and Σ13 grain boundaries (GBs) as well as without GBs and dislocation. The analysis focused on understanding the influence mechanisms of these grain boundaries on the mechanical behavior of the HEA. Our findings reveal that the atomic size disparity among the constituent elements induces lattice distortion, leading to deformation in HEAs. The determined elastic constants met Born stability requirements, ensuring mechanical stability across both the examined GBs. Higher elastic moduli were associated with increased strength and stiffness, particularly evident in HEAs with Σ5 GB, surpassing those of non-GB structures. Notably, GB Σ5 demonstrated enhanced strength and hardness, indicated by larger elastic moduli compared with those of non-GB structures. Conversely, GB Σ13 exhibited increased Cauchy pressure and Poisson and Pugh's ratios. The ductility of face-centered cubic HEAs was found to be significantly influenced by the GBs, affecting mechanical properties. The Kleinman parameter highlighted a bending-type bonding with reduced strength at the GBs. Machinability indices indicated high machinability of the CoCrCuFeNi alloy, further enhanced by the presence of the GBs. Direction-dependent parameters underscored the anisotropic nature of the HEA, mitigated by the GBs. Overall, this study elucidates the nuanced influence of different GBs on the mechanical properties of HEAs, offering valuable insights for materials design and applications. The results of this investigation shed light on HEAs with improved mechanical properties via GB engineering.

First-principles interpretation toward the effects of Cu, Mg co-segregation on the strength of Al Σ5 (210) grain boundary

First-principles interpretation toward the effects of Cu, Mg co-segregation on the strength of Al Σ5 (210) grain boundary

Deformation and boundary motion analysis of a faceted twin grain boundary

In this article, molecular dynamics simulations are used to understand how a nickel bicrystal with faceted incoherent Σ3 grain boundaries responds to uniaxial tensile loading. The deformation response is studied over a wide range of temperatures (100 – 900 K) and strain rates (107 – 1010 s−1). The dislocation extraction algorithm and common neighbor analysis are employed to identify the deformation mechanisms. Our results reveal that the yield stress decreases with temperature and increases with strain rate; whereas the elastic modulus decreases with temperature and is independent of strain rate. Furthermore, incipient plasticity is detected ahead of the yield point at lower temperatures and lower strain rates. Interestingly, the incoherent twin grain boundaries are quite mobile under the uniaxial tensile loading at lower temperatures and lower strain rates. But this mobility decreased at higher temperatures and higher strain rates, thereby, confirming this faceted grain boundary's non-Arrhenius (anti-thermal) migration behavior even under mechanical loading. From a deformation perspective, the incoherent twin facet of the grain boundary served as the major source for stacking fault formation at lower temperatures and higher strain rates. However, with the increase in temperature, the stacking faults became shorter and originated from both the incoherent twin facet and the tips of coherent twin facet. These results are in qualitative agreement with the experimental results documented in the literature.

Effect of fission defects on tensile strength of U3Si2 Σ5(210) grain boundary from first-principles calculations.

U3Si2 is regarded as a promising accident tolerant fuel (ATF) to replace the commercial fuel UO2; however, grain boundary (GB) embrittlement of U3Si2 caused by irradiation-induced defect segregation remains to be clarified. In this work, the U3Si2 Σ5(210) symmetrically tilted GB is taken as a representative to elucidate the individual effect of xenon (Xe) and vacancy on the tensile strength and failure of GBs using first-principles calculations. Compared with the predicted segregation energies of defects at the most energetically favourable positions of GBs, Si vacancy (VSi) has a much stronger preference to segregate to GBs than that of Xe substitution on the Si sublattice (XeSi). Moreover, the strengthening/embrittlement potency of GBs with single vacancy/Xe is evaluated using the first-principles-based uniaxial tensile test. Although both VSi and XeSi yield a weakening effect on the strength of the U3Si2 Σ5(210) GB, such defective GBs exhibit significantly stronger interface strengths compared to the corresponding defects segregated to the UO2 Σ3(111) GB. The underlying mechanism of strength change of U3Si2 GBs is discussed in terms of charge analysis. Our results can provide a fundamental understanding of the mechanical behavior of irradiated GBs from an atomic perspective.

Phase field modeling of anisotropic bicrystal grain growth using a spherical-Gaussian-based 5-D computational approach

A previously developed Spherical-Gaussian method is used to incorporate 5-D anisotropy in two phase field models originally published by Moelans, here named epsilon and gamma models. Quaternions are used for representing both grains orientations and misorientations. A slice of fundamental zone for Σ3 grain boundaries with given orientations and misorientations from Olmsted, are used to verify the outputted grain boundary energies under different cases. Local minima selected from the slice are kept as minima library and used in both models. 2-D gaussian switches are used to compare the studied system misorientations between pair of grains to the list of minima misorientations. The switch causes a reduction from the assigned base energy to that of the minima library energy, depending on the computed value. Using only 3 minima from the corners of the Σ3 fundamental zone, the models are shown to reproduce energies in the full fundamental zone with a maximum error of around 30%. The Multiphysics Object Oriented Simulation Environment (MOOSE) is used to perform bicrystal simulations using both models; with variations in settings yielding close to accurate values as well as physical behaviors like faceting.