The mechanical and thermodynamic properties of Heusler compounds Ni2XAl (X = Sc, Ti, V) under pressure and temperature: A first-principles study

Wen, Zhiqin; Zhao, Yuhong; Hou, Hua; Wang, Bing; Han, Peide

doi:10.1016/j.matdes.2016.11.005

Cited by 53 publications

(18 citation statements)

References 35 publications

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“…Then elastic constants c ij can be computed by Hooker's law, as presented in Table 2. Our results are similar to other calculation data [18,35,36] and the values from the GGA-PW91 method are quite close to those from GGA-PBE. All elastic constants satisfy the Born-Huang stability criterion, so the AlNi 2 Ti compound has intrinsic stability [57].…”

Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 91%

“…Therefore, the existence of AlNi 2 Ti at the ZTA/Fe interface will benefit the mechanical properties of the composite with considerable certainty. Our results are close to other calculated data, except for hardness, which was estimated by another empirical equation in reference [35]. The Helmholtz free energy is calculated by the following equation to investigate the stability of AlNi 2 Ti under elevated temperature [45]:…”

Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 88%

“…It can be seen that the lattice parameters at 0 K in this study are close to other theoretical and experimental data [22,35,36,[47][48][49][50][51][52][53][54]. The average deviation of results in this work to references for lattice parameters is less than 1%.…”

Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 87%

“…For the purpose of providing more abundant and reliable results, two approaches, i.e., the generalized gradient approximation (GGA) of Perdew Burke Ernzerhof (PBE) and Perdew Wang in 1991 (PW91) approaches, were adopted in exchange-correlation energy calculations [46]. It is capable of comparison with other DFT studies on AlNi 2 Ti by the same PBE-GGA approach [35,36] and local density approximation (LDA) approach [7,35]. A kinetic energy cut-off value of 500 eV was used for plane wave expansions.…”

Section: Calculation Methodsmentioning

confidence: 99%

“…Wen et al [35] reported the elastic constants and mechanical moduli under different pressures or temperatures of Ni2XAl (X = Sc, Ti, V) compounds. The thermodynamic properties including heat capacity and thermal expansion coefficient as a function of temperature and pressure were demonstrated.…”

Section: Introductionmentioning

confidence: 99%

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First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Tang

Gao

et al. 2018

Crystals

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Abstract:In this paper, the electronic, mechanical and thermodynamic properties of AlNi 2 Ti are studied by first-principles calculations in order to reveal the influence of AlNi 2 Ti as an interfacial phase on ZTA (zirconia toughened alumina)/Fe. The results show that AlNi 2 Ti has relatively high mechanical properties, which will benefit the impact or wear resistance of the ZTA/Fe composite. The values of bulk, shear and Young's modulus are 164.2, 63.2 and 168.1 GPa respectively, and the hardness of AlNi 2 Ti (4.4 GPa) is comparable to common ferrous materials. The intrinsic ductile nature and strong metallic bonding character of AlNi 2 Ti are confirmed by B/G and Poisson's ratio. AlNi 2 Ti shows isotropy bulk modulus and anisotropic elasticity in different crystallographic directions. At room temperature, the linear thermal expansion coefficient (LTEC) of AlNi 2 Ti estimated by quasi-harmonic approximation (QHA) based on Debye model is 10.6 × 10 −6 K −1 , close to LTECs of zirconia toughened alumina and iron. Therefore, the thermal matching of ZTA/Fe composite with AlNi 2 Ti interfacial phase can be improved. Other thermodynamic properties including Debye temperature, sound velocity, thermal conductivity and heat capacity, as well as electronic properties, are also calculated.

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Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 91%

Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 88%

Section: Crystal Parameters and Mechanical Propertiessupporting

confidence: 87%

Section: Calculation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Tang

Gao

et al. 2018

Crystals

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Lattice strain during compressive loading of AlCrFeNiTi multi-principal element alloys

Reiberg

Maawad

Werner

2021

Continuum Mech. Thermodyn.

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In this work, multi-principal element alloys (MPEAs) with the five base elements Al, Cr, Fe, Ni and Ti plus elements in minor amounts were produced by powder metallurgy and their microstructure and elastic behavior were analyzed via light and scanning electron microscopy, electron backscatter diffraction (EBSD) and synchrotron X-ray diffraction. The two studied compositions are an MPEA with Al, Cr, Fe, Ni and Ti in equimolar ratio as well as a similar composition with a concentration of Ti reduced to 10 mol%. The goal is to analyze the microstructural behavior of these compositions during macroscopic loading in dependence of chemical composition and phases present. Analysis via synchrotron X-ray diffraction predicts the presence of body-centered cubic phases, Full Heusler-phases and C14_Laves-phases in both compositions, MPEA5 and MPEA_Ti10. Synchrotron X-ray diffraction offers the possibility to monitor the deformation of these phases during macroscopic loading of specimens. Thermodynamic calculations of stable phases predicted a microstructure of MPEA5 consisting of body-centered cubic and Full Heusler-phases at room temperature. Further calculation and X-ray diffraction experiments showed the stabilization of minor amounts of C14_Laves-phase ($$\hbox {Fe}_2\hbox {Ti}$$ Fe 2 Ti ) at room temperature with a decreasing amount of Ti. MPEA5 showed the development of long and un-branched cracks during compressive testing, which resulted in a remarkable decrease in lattice-dependent elastic moduli. MPEA_Ti10 exhibited branched cracks during compression tests. Also, the lattice-dependent elastic moduli of MPEA_Ti10 did not change notably during the compression tests. In both compositions, the Full Heusler-phase showed the lowest lattice-dependent elastic moduli, hence taking the largest share of the overall deformation among all phases present in the materials under macroscopic loading.

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The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations

Liu

Zhou

et al. 2022

J Mol Model

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The mechanical and thermodynamic properties of Heusler compounds Ni2XAl (X = Sc, Ti, V) under pressure and temperature: A first-principles study

Cited by 53 publications

References 35 publications

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

First-Principles Investigations of the Structural, Anisotropic Mechanical, Thermodynamic and Electronic Properties of the AlNi2Ti Compound

Lattice strain during compressive loading of AlCrFeNiTi multi-principal element alloys

The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations

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