Site occupation behavior of sulfur and phosphorus in NiAl, TiAl and FeAl

Li, Hongtao; Li, Meng; Zhou, Hui; Wu, Xiaohong; Zhu, Zhixiu; Li, Chen; Xu, Lingxun; Ji, Jing; Hua, Yi; Su, Taichao; Ji, Chengchang; Zhang, Wenqing

doi:10.1016/j.intermet.2012.04.017

Cited by 10 publications

(3 citation statements)

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“…min(∆G) = min(∆H − T ∆S), in which the entropy is considered in our work according to the method in Refs. [30], [31], [39]- [42]. This procedure leads to a set of non-linear equations as follows:…”

Section: Resultsmentioning

confidence: 99%

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Sun

et al. 2015

Chinese Phys. B

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The composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi 2 are investigated by using a thermodynamics model and first principles calculations. A simple parameter measuring the substitution energy difference between Si and Mo sites reflects the nature of site occupancy. At 0 K, these elements prefer Si sites in Mo-rich and Mo sites in Si-rich, and show no site preference in stoichiometric MoSi 2 . At elevated temperature, the site occupation behaviors show strong dependence on both composition and temperature. Some calculated results have been certified in previous experiments.

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Section: Resultsmentioning

confidence: 99%

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Sun

et al. 2015

Chinese Phys. B

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“…In Ref. [31], it is reported that a P atom prefers to occupy exclusively the Al sites no matter whether the NiAl alloy is Al-rich or Ni-rich. From the physical explanation, [32] the atomic radii are 100 pm for a P atom, 125 pm for an Al atom, and 135 pm for a Ni atom, respectively.…”

Section: Formation Energymentioning

confidence: 99%

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

Zhao

Luo

et al. 2017

Chinese Phys. B

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First-principles calculations based on the density functional theory (DFT) and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in NiAl Σ5 grain boundary (GB). The negative segregation energy of a P atom proves that a P atom can easily segregate in the NiAl GB. The atomic configuration and formation energy of the P atom in the NiAl GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the NiAl GB forming P-Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P-Ni bonds in the NiAl GB. It is worth noting that the P-Ni covalent bonds might embrittle the NiAl GB and weakens the plasticity of the NiAl intermetallics.

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“…They attributed this behavior to the presence of vacancies and thermal defects in the lattice. Several experimental works have highlighted the effect of the defect types, temperature and alloy composition in FeAl [22][23][24]. T Zienert et al [25] studied the heat capacity of Fe-rich bcc-based Fe-Al alloys and of Al-rich intermetallics.…”

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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Site occupation behavior of sulfur and phosphorus in NiAl, TiAl and FeAl

Cited by 10 publications

References 50 publications

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

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

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Site occupation behavior of sulfur and phosphorus in NiAl, TiAl and FeAl

Cited by 10 publications

References 50 publications

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi 2

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi 2

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

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

Contact Info

Product

Resources

About

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

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