Structural, electronic and elastic properties of AlFe 2 B 2 : First-principles study

Chen, Yan; Lv, Zhen‐Long; Chen, X.R.; Cai, Ling-Cang

doi:10.1016/j.commatsci.2014.05.048

Cited by 36 publications

(8 citation statements)

References 21 publications

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“…This means that the AlM 2 B 2 crystals are harder to compress along axis a, than along axes b or c, which is in line with the fact that the strong boron-boron bonds can be found along axis a in these crystals. We note that Cheng et al [10] found c 22 > c 11 > c 33 in AlFe 2 B 2 , in contrast to our results, which could be due to a smaller number of k-points that they applied to calculate the elastic constants, compared to what we used. We find that the shear elastic constants are significantly smaller than the principal ones in all AlM 2 B 2 borides, see Table 2.…”

Section: Elastic Propertiescontrasting

confidence: 99%

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AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

Kádas

Iuşan

Hellsvik

et al. 2017

J. Phys.: Condens. Matter

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Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr 2 B 2 , AlMn 2 B 2 , AlFe 2 B 2 , AlCo 2 B 2 , and AlNi 2 B 2 . We find that the first three borides of this series are stable phases, while AlCo 2 B 2 and AlNi 2 B 2 are metastable. We show that the elasticity increases in the boride series, and predict that AlCr 2 B 2 , AlMn 2 B 2 , and AlFe 2 B 2 are more brittle, while AlCo 2 B 2 and AlNi 2 B 2 are more ductile. We propose that the elasticity of AlFe 2 B 2 can be improved by alloying it with cobalt or nickel, or a combination of them.We present evidence that these ternary borides represent nanolaminated systems. Based on SEM measurements, we demonstrate that they exhibit the delamination phenomena, which leads to a reduced hardness compared to transition metal mono-and diborides. We discuss the background of delamination by analyzing chemical bonding and theoretical work of separation in these borides.

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Section: Elastic Propertiescontrasting

confidence: 99%

“…The mechanical properties of ternary AlM 2 B 2 borides are also not systematically described previously. Nie et al calculated the elastic properties of AlCr 2 B 2 [9], while Cheng et al published theoretical elastic constants for AlFe 2 B 2 [10]. The elastic properties of the other ternary AlM 2 B 2 borides, however, are not known.…”

Section: Introductionmentioning

confidence: 99%

AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

Kádas

Iuşan

Hellsvik

et al. 2017

J. Phys.: Condens. Matter

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“…With Co doping, T C and the Co content are linearly correlated, which makes Co content a convenient parameter to tune the material to have MCE between RT and 200 K [10]. A few studies have been reported to investigate the electronic structures and structural, electronic, and magnetic properties of T 2 AlB 2 [9,[11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and magnetic properties in T2AlB2 ( T =Fe, Mn, Cr, Co, and Ni) and their alloys

Harmon

Kramer

2017

Phys. Rev. B

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The electronic structure and intrinsic magnetic properties of Fe2AlB2-related compounds and their alloys have been investigated using density functional theory. For Fe2AlB2, the crystallographic a axis is the easiest axis, which agrees with experiments. The magnetic ground state of Mn2AlB2 is found to be ferromagnetic in the basal ab plane, but antiferromagnetic along the c axis. All 3d dopings considered decrease the magnetization and Curie temperature in Fe2AlB2. Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in Fe2AlB2 than hole doping with Mn or Cr. However, a larger amount of Mn doping on Fe2AlB2 promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in Fe2AlB2: the magnetization has a much stronger dependence on the lattice parameter c than on a or b, which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.

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“…These results were complemented by Cedervall et al, who showed the collinearity between crystallographic axes and the electric field gradient system axes . The electronic properties of AlFe 2 B 2 were studied theoretically by Cheng et al The phases were proposed to be metallic and to maintain a covalent-ionic character. The ionic share increases from strongly covalent B–B bonds over covalent–ionic Fe–B bonds and less covalent Al–B bonds.…”

Section: Introductionmentioning

confidence: 99%

AlFe_2–xCo_xB₂ (x = 0–0.30): T_C Tuning through Co Substitution for a Promising Magnetocaloric Material Realized by Spark Plasma Sintering

et al. 2016

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AlFeB and AlFeCoB (x = 0-0.30) were synthesized from the elements in three different ways. The samples were characterized by powder X-ray diffraction, Rietveld refinements, energy-dispersive X-ray spectroscopy, and magnetic measurements. Using Al flux the formation of AlFeB single crystals is preferred. Arc melting enables the substitution of ∼6% Co. This substitution of Fe by Co decreases the Curie temperature T from 290 to 240 K. The highest Co substitution up to 15% is achieved by spark plasma sintering (SPS). T is reduced to 205 K. In all cases an excess of Al is necessary to avoid the formation of ferromagnetic FeB. AlFeCo is the common byproduct. T and the cobalt content are linearly correlated. The transition paramagnetic-ferromagnetic remains sharp for all examples. The magnetic entropy change of the Co-containing samples is comparable to AlFeB. SPS synthesis yields, in short reaction times, a homogeneous and dense material with small amounts of paramagnetic AlFeCo as an impurity, which can serve as sinter additive. These properties make AlFeCoB a promising magnetocaloric material for applications between room temperature and 200 K.

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Structural, electronic and elastic properties of AlFe 2 B 2 : First-principles study

Cited by 36 publications

References 21 publications

AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

Electronic structure and magnetic properties in T2AlB2 ( T =Fe, Mn, Cr, Co, and Ni) and their alloys

AlFe_2–xCo_xB₂ (x = 0–0.30): T_C Tuning through Co Substitution for a Promising Magnetocaloric Material Realized by Spark Plasma Sintering

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Structural, electronic and elastic properties of AlFe 2 B 2 : First-principles study

Cited by 36 publications

References 21 publications

AlM2B2(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

AlM2B2(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

Electronic structure and magnetic properties in T2AlB2 ( T =Fe, Mn, Cr, Co, and Ni) and their alloys

AlFe2–xCoxB2 (x = 0–0.30): TC Tuning through Co Substitution for a Promising Magnetocaloric Material Realized by Spark Plasma Sintering

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AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

AlM₂B₂(M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials

AlFe_2–xCo_xB₂ (x = 0–0.30): T_C Tuning through Co Substitution for a Promising Magnetocaloric Material Realized by Spark Plasma Sintering