Enhanced mechanical property of Fe–Al alloy due to Mn insertion: ab initio study

Kang, Seung Jin; Park, Sora; Kim, Miyoung; Han, Heung Nam; Lee, Suk-Kyu; Lee, Kyoo Young; Kwon, Young–Kyun

doi:10.1016/j.jallcom.2013.08.167

Cited by 19 publications

(3 citation statements)

References 34 publications

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“…For both compounds, PBE and PBE+D3 functionals confirm that they are brittle materials as per Pugh criterion since B/G values are less than 1.75 [47], as delineated in Table 3. Recall that there is no theoretical or experimental report on elastic properties for these compounds considered except the theoretical results for NaSbS 2 provided in Materials Project Database [23].…”

Section: Elastic Stabilitymentioning

confidence: 54%

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

2019

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This study is the first attempt towards establishing computational insight into the structural, electronic, mechanical, dynamical and thermoelectric properties of the monoclinic phases of NaSbS2 and NaSbSe2. The mechanical properties are predicted using the Hill approximation. Dynamical stability was investigated by computing the phonon frequency to check for the absence of imaginary modes. Lattice thermal conductivity was calculated by using a single-mode relaxation-time approximation in the linearized phonon Boltzmann equation from first-principles an-harmonic lattice dynamics calculations. We found that the lattice thermal conductivity of NaSbS2 and NaSbSe2 are anisotropic, with values ranging between 0.753 and 1.173 Wm −1 K −1 at room temperature (300 K). The calculated values of the lattice thermal conductivity are small, especially along the x-axis. The charge transport properties are predicted using Boltzmann transport equations. The highest values attained for the figure of merit are high as 4.22 and 2.88 when the electron concentration is 10 18 cm −3 at 600 K for NaSbS2 and NaSbSe2, respectively. This highlights the potential of using NaSbS2 and NaSbSe2 in designing thermoelectric materials since low lattice thermal conductivity and high figure of merit are a requisite for maximizing the efficiency of thermoelectric materials.

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Section: Elastic Stabilitymentioning

confidence: 54%

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

2019

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“…For all the three compounds, both PBE and PBEsol functionals confirm that they are ductile materials as per Pugh criterion since B 0 /G values exceed 1.75 [37]. Recall that there is no theoretical or experimental report on elastic properties of all the three compounds considered except the theoretical results for KAgSe provided in materials project database [12].…”

Section: Elastic Stabilitymentioning

confidence: 64%

First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)

et al. 2019

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The present study is the first attempt towards establishing computational insights into the structural, electronic, mechanical, dynamical and thermal properties of the tetragonal phases of potassium chalcoargentates (KAgX). We find that the lattice thermal conductivity of KAgX is anisotropic, with values of 0.553 (0.279), 0.509 (0.369) and 0.221 (0.125) Wm −1 K −1 at room temperature (300 K) along the a-axis (c-axis) for KAgS, KAgSe and KAgTe, respectively. The calculated values of the lattice thermal conductivity are very small, especially along the c-axis. This highlights the potential of using KAgX in designing thermoelectric materials, since low lattice thermal conductivity is a requisite for maximizing the dimensionless figure of merit which defines the efficiency of a system in converting thermal to electrical energy and vice versa.

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“…In the iron-rich side of the FeAl system, the bodycentered cubic (bcc) phases with B2 (CsCl-type) as well as DO3 (BiF 3 -type) structures are stable over a large range [12]. Several theoretical and experimental studies have investigated the effect of ternary additions on the mechanical properties of FeAl alloys with Al content [12][13][14][15][16][17][18]. Experimentally, Y Liu et al [19] showed that FeAl is hard with strong anisotropy.…”

Section: Introductionmentioning

confidence: 99%

Physical properties investigation of Fe_1−xAl_x (x ≤ 50%-at) alloys using DFT and Wagner-Schottky model

Berrached¹,

Gallouze²,

Rouaïguia³

et al. 2020

Phys. Scr.

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Atomistic modeling based on the Density Functional Theory (DFT) is used to study the structural, magnetic, electronic and mechanical properties of Fe1−xAlx alloys (x ≤ 50%-at) with and without B, C and N additions over the selected range of Al atomic concentration. It is shown that a singularity around xAl ∼ 40%-at is observed for the lattice parameters while the magnetic moment decreases uniformly without unexpected trend. The enthalpies of formation indicate that the presence of B stabilizes the system for Al concentration in the range of 25%-at < xAl < 45%-at and the electronic properties are affected by B, C and N additions. The trends in Young modulus, bulk modulus, expected ductility (Pugh ratio) and Vickers hardness evolution are also estimated. N addition improves the Young modulus of alloy while C addition increases its ductility. By using the Wagner-Schottky model, temperature and composition dependences of thermal vacancies in B2-FeAl reveal that the double defect AlFe anti-sites and Fe vacancies are dominating in the Al-rich side at finite temperature. In addition, the diffusion phenomenon is observed for B, C and N atomic defects.

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Enhanced mechanical property of Fe–Al alloy due to Mn insertion: ab initio study

Cited by 19 publications

References 34 publications

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)

Physical properties investigation of Fe_1−xAl_x (x ≤ 50%-at) alloys using DFT and Wagner-Schottky model

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Enhanced mechanical property of Fe–Al alloy due to Mn insertion: ab initio study

Cited by 19 publications

References 34 publications

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

Structural, stability and thermoelectric properties for the monoclinic phase of NaSbS2 and NaSbSe2: A theoretical investigation

First-principles study of structural stability, electronic properties and lattice thermal conductivity of KAgX (X = S, Se, Te)

Physical properties investigation of Fe1−xAlx (x ≤ 50%-at) alloys using DFT and Wagner-Schottky model

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Product

Resources

About

Physical properties investigation of Fe_1−xAl_x (x ≤ 50%-at) alloys using DFT and Wagner-Schottky model