Improving wear resistance of metal matrix composites using reinforcing particles in two length-scales: Fe3Al/TiC composites

Ghazanfari, Hadi; Blais, Carl; Gariépy, Mario; Savoie, S.; Schulz, Robert; Alamdari, Houshang

doi:10.1016/j.surfcoat.2020.125502

Cited by 9 publications

(4 citation statements)

References 27 publications

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“…Our study is focused on Fe 2 CoAl belonging to a very promising class of materials based on Fe and Al [19][20][21][22][23][24][25][26]. Earlier experimental studies [27][28][29][30][31][32][33][34][35][36][37] are currently complemented by research efforts related to applications in high-temperature coatings [38][39][40][41][42][43][44] and composites [45][46][47][48][49], new preparation techniques [50][51][52][53] and their material properties [54,55]. Theoretical studies of iron aluminides include ab initio calculations of single-phase materials [56][57][58][59][60][61][62][63][64][65] and nanocomposites [66,…”

Section: Introductionmentioning

confidence: 99%

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

et al. 2021

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In this study, we performed a quantum mechanical examination of thermodynamic, structural, elastic, and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered B2-type lattice with and without antiphase boundaries (APBs) with (001) crystallographic orientation. Fe2CoAl was modeled using two different 54-atom supercells with atoms on the two B2 sublattices distributed according to the special quasi-random structure (SQS) concept. Both computational models exhibited very similar formation energies (−0.243 and −0.244 eV/atom), B2 structure lattice parameters (2.849 and 2.850 Å), magnetic moments (1.266 and 1.274 μB/atom), practically identical single-crystal elastic constants (C11 = 245 GPa, C12 = 141 GPa, and similar C44 = 132 GPa) and auxetic properties (the lowest Poisson ratio close to −0.1). The averaged APB interface energies were observed to be 199 and 310 mJ/m2 for the two models. The studied APBs increased the total magnetic moment by 6 and 8% due to a volumetric increase as well as local changes in the coordination of Fe atoms (their magnetic moments are reduced for increasing number of Al neighbors but increased by the presence of Co). The APBs also enhanced the auxetic properties.

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Section: Introductionmentioning

confidence: 99%

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

et al. 2021

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“…The Fe 3 Al intermetallic compound belongs to a promising class of Fe-Al-based materials possessing relatively low density, unusual resistance to oxidation, and low cost of raw materials [1][2][3]; some of them suffer from room-temperature brittleness [4][5][6][7][8]. Earlier experimental studies of these materials [9][10][11][12][13][14][15][16][17][18][19] were recently complemented by research focused on their use in high-temperature coatings [20][21][22][23][24][25][26] or composites [27][28][29][30][31], novel preparation techniques [32][33][34][35], and their materials properties [36,37]. Theoretical studies cover quantum mechanical calculations of single-phase materials [38][39][40][41][42][43][44][45][46]…”

Section: Introductionmentioning

confidence: 99%

The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al

2021

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We performed a quantum mechanical study of segregation of Cu atoms toward antiphase boundaries (APBs) in Fe3Al. The computed concentration of Cu atoms was 3.125 at %. The APBs have been characterized by a shift of the lattice along the ⟨001⟩ crystallographic direction. The APB energy turns out to be lower for Cu atoms located directly at the APB interfaces and we found that it is equal to 84 mJ/m2. Both Cu atoms (as point defects) and APBs (as extended defects) have their specific impact on local magnetic moments of Fe atoms (mostly reduction of the magnitude). Their combined impact was found to be not just a simple sum of the effects of each of the defect types. The Cu atoms are predicted to segregate toward the studied APBs, but the related energy gain is very small and amounts to only 4 meV per Cu atom. We have also performed phonon calculations and found all studied states with different atomic configurations mechanically stable without any soft phonon modes. The band gap in phonon frequencies of Fe3Al is barely affected by Cu substituents but reduced by APBs. The phonon contributions to segregation-related energy changes are significant, ranging from a decrease by 16% at T = 0 K to an increase by 17% at T = 400 K (changes with respect to the segregation-related energy difference between static lattices). Importantly, we have also examined the differences in the phonon entropy and phonon energy induced by the Cu segregation and showed their strongly nonlinear trends.

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“…The studied Fe 2 CoAl can also be categorized as a material based on iron and aluminium. The very promising class of Fe-Al-based materials [20][21][22][23][24][25][26][27] has been studied very intensively including experimental research [28][29][30][31][32][33][34][35][36][37][38][39][40] motivated by (i) possible applications of these materials in high-temperature coatings [41][42][43][44][45][46][47] and composites [48][49][50][51][52] or (ii) their preparation by newly emerging techniques [53][54][55][56]. Theoretical studies of ironaluminides cover first-principles calculations of single-phase materials [57][58][59][60][61][62][63][64][65][66]…”

Section: Introductionmentioning

confidence: 99%

Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl

2021

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We have performed an ab initio study of vacancy-induced changes in thermodynamic, structural and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered (i) two-sublattice B2 phase or (ii) single-sublattice A2 phase. The two polymorphs of slightly non-stoichiometric Fe2CoAl (Fe27Co14Al13) were modeled by two different 54-atom supercells with atoms distributed according to the special quasi-random structure (SQS) concept. Both the lower-energy B2 phase and a higher-energy A2 phase possess elastic constants that correspond to an auxetic material that is mechanically stable. The properties of vacancies were computed by systematically removing different atoms (one at a time) from the supercells and quite wide ranges of values of vacancy-related characteristics were obtained. The increase in the level of disorder (when changing from the B2 to the A2 phase) results in an increase in the scatter of calculated values. The Fe and Co vacancies have lower vacancy formation energies than the Al ones. The total magnetic moment of the supercell decreases when introducing Fe and Co vacancies but it increases due to Al ones. The latter findings can be partly explained by an increase of the local magnetic moment of Fe atoms when the number of Al atoms in the first neighbor shell of Fe atoms is reduced, such as due to Al vacancies.

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Improving wear resistance of metal matrix composites using reinforcing particles in two length-scales: Fe3Al/TiC composites

Cited by 9 publications

References 27 publications

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al

Impact of Disorder on Properties of Vacancies: A Case Study of B2 and A2 Polymorphs of Non-Stoichiometric Fe2CoAl

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