Elastic properties of Fe–Mn random alloys studied by <i>ab initio</i> calculations

Mušić, Denis; Takahashi, Tetsuya; Vitos, Levente; Asker, Claes; Abrikosov, Igor A.; Schneider, Jochen M.

doi:10.1063/1.2807677

Cited by 93 publications

(60 citation statements)

References 23 publications

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“…The bulk modulus was obtained using the Birch-Murnaghan equation of state [31]. All elastic constants within the cubic symmetry were calculated by distorting the supercell and fitting with a second-order polynomial function [32].…”

Section: Theoretical Methodsmentioning

confidence: 99%

Bonding and elastic properties of amorphous AlYB

Mušić

Hensling

Pazur

et al. 2013

Solid State Communications

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a b s t r a c tWe have studied the bonding and elastic properties of amorphous AlYB 14 using theoretical and experimental means. Based on pair distribution functions and Voronoi tessellation, the icosahedral bonding is expected. A rather large Young's modulus of 365 GPa is predicted for amorphous AlYB 14 .To verify these predictions, we have measured density, pair distribution functions, binding energy and elastic properties of Al-Y-B thin films synthesized by magnetron sputtering. The calculated and measured densities are with a deviation of 3.5% in good agreement. The measured binding energy and pair distribution functions are also consistent with icosahedral bonding. The measured Young's modulus is 305 719 GPa, which is 16% smaller than the theoretical value and hence in good agreement. Overall consistency between theory and experiments was obtained indicating that the computational strategy employed here is useful to describe correlations between bonding, elasticity, density as well as (chemical) short range order and may hence enable future knowledge-based design of these ternary borides which show great potential for surface protection applications.

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Section: Theoretical Methodsmentioning

confidence: 99%

Bonding and elastic properties of amorphous AlYB

Mušić

Hensling

Pazur

et al. 2013

Solid State Communications

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“…Both Mn and Al have a lattice softening effect due to the strong dependence of local magnetic moments on the lattice parameter (or volume) [43]. While such an effect is less pronounced in shear-type elastic constants (C44 and ½(C11 -C12)), it is more prominent in dilation-type elastic constants (C11 and C12) [44]. The lattice softening effect is associated with a significant elastic anisotropy (A) such that the present TWIP steel returned a value of 5.2; which is significantly higher than the average A values of 3.34-3.77 for austenitic stainless steels [41,42].…”

Section: Diffraction Elastic Constant Lattice Strains and Residual Lmentioning

confidence: 99%

On the evolution and modelling of lattice strains during the cyclic loading of TWIP steel

et al. 2013

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The evolution of lattice strains in fully annealed Fe-24Mn-3Al-2Si-1Ni-0.06C twinning-induced plasticity (TWIP) steel is investigated via in situ neutron diffraction during cyclic (tension-compression) loading between strain limits of ±1%. The pronounced Bauschinger effect observed upon load reversal is accounted for by a combination of the intergranular residual stresses and the intragranular sources of back stress, such as dislocation pile-ups at the intersection of stacking faults. The recently modified elasto-plastic self-consistent (EPSC) model which empirically accounts for both intergranular and intragranular back stresses has been successfully used to simulate the macroscopic stress-strain response and the evolution of the lattice strains. The EPSC model captures the experimentally observed tension-compression asymmetry as it accounts for the directionality of twinning as well as Schmid factor considerations. For the strain limits used in this study, the EPSC model also predicts that the lower flow stress on reverse shear loading reported in earlier Bauschinger-type experiments on TWIP steel is a geometrical or loading path effect. AbstractThe evolution of lattice strains in fully annealed Fe-24Mn-3Al-2Si-1Ni-0.06C TWinning Induced Plasticity (TWIP) steel is investigated via in-situ neutron diffraction during cyclic (tensioncompression) loading between strain limits of ±1%. The pronounced Bauschinger effect observed upon load reversal is accounted for by a combination of the intergranular residual stresses and the intragranular sources of back stress such as dislocation pile-ups at the intersection of stacking faults.The recently modified Elasto-Plastic Self-Consistent (EPSC) model which empirically accounts for both intergranular and intragranular back stresses has been successfully used to simulate the macroscopic stress-strain response and the evolution of the lattice strains. The EPSC model captures the experimentally observed tension-compression asymmetry as it accounts for the directionality of twinning as well as Schmid factor considerations. For the strain limits used in this study, the EPSC model also predicts that the lower flow stress on reverse shear loading reported in earlier Bauschinger-type experiments on TWIP steel is a geometrical or loading path effect.

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“…18 The magnetic state has been shown to have a crucial impact on ground-state properties of FeMn alloys. 12,18,[21][22][23] In addition, finite temperature magnetic excitations have been demonstrated to be of great importance in transition metals 24 and their alloys, even below the magnetic ordering temperature. 25 Thus, quantum mechanically guided alloy design strategies have to be based on a sound description of the magnetism of these alloys.…”

Section: Computational Detailsmentioning

confidence: 99%

“…25 Thus, quantum mechanically guided alloy design strategies have to be based on a sound description of the magnetism of these alloys. 12 Previous work on the FeMn system 12,14,21 based on the EMTO method in combination with the frozen-core approximation has shown that the room temperature lattice constant and bulk modulus can be reproduced with good accuracy by describing the magnetic state with the disordered local moment (DLM) model. We therefore consider this computational method a suitable tool to guide high-throughput experimental work by parameter-free and internally consistent calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

et al. 2013

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The influence of the valence electron concentration of X in fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys on the elastic and magnetic properties has been studied by means of ab initio calculations for alloy element concentrations of up to 8 at. % X. We observe that Cu increases the bulk-to-shear modulus (B/G) ratio by 19.2%. Simultaneously magnetic moments of Fe and Mn increase strongly. The other alloying elements induce less significant changes in B/G. The trends in B/G may be understood by considering the changes in G induced by the variation in valence electron concentration (VEC). As the VEC is increased, more pronounced metallic bonds are formed, giving rise to smaller shear modulus values. The changes in magnetic moments may be explained by the magnetovolume effect. Alloys with smaller VEC as Fe-Mn exhibit a decrease in local magnetic moments and equilibrium lattice parameters, while alloys with larger VEC as Fe-Mn demonstrate an increase in local magnetic moments and equilibrium lattice parameters. These data provide the basis for the design of Mn-rich steels with enhanced elastic properties.

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Elastic properties of Fe–Mn random alloys studied by ab initio calculations

Cited by 93 publications

References 23 publications

Bonding and elastic properties of amorphous AlYB

Bonding and elastic properties of amorphous AlYB

On the evolution and modelling of lattice strains during the cyclic loading of TWIP steel

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

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