First-principles study of NiAl alloyed with Co

Cao, Yong; Zhu, Peixian; Zhu, Jingchuan; Liu, Yong

doi:10.1016/j.commatsci.2015.08.053

Cited by 35 publications

(8 citation statements)

References 26 publications

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“…The average values of the overlap population between the hydrogen and metal elements are listed in Table 4 and plotted in Figure 7b. As shown in Figure 7b, the overlap population between H and metal elements is always positive, indicative of covalent bonding interaction between them [29]. Furthermore, with increase of the hydrogen concentration, the <Ti–H> bonding is weakening, and the <Hf–H> and <Mo–H> bonding become stronger, indicative of different roles of metal atoms during the absorption and desorption processes of hydrogen storage.…”

Section: Resultsmentioning

confidence: 99%

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Shen

Jiang

et al. 2019

Nanomaterials

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In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfScMo are all calculated. The calculations reveal that the process of hydrogenation is an exothermic process, and the bonding between the hydrogen and metal elements are of covalent character. In the hydrogenated TiZrHfScMo, the Ti and Sc atoms lose electrons and Mo atoms gain electrons. As the H content increases, the <Ti–H> bonding is weakened, and the <Hf–H> and <Mo–H> bonding are strengthened. Our calculations demonstrate that the TiZrHfScMo high-entropy alloy is a promising hydrogen storage material, and different alloy elements play different roles in the hydrogen absorption process.

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Section: Resultsmentioning

confidence: 99%

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Shen

Jiang

et al. 2019

Nanomaterials

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“…These data and the data in the literature support each other. [11,[15][16][17][18][19]. Microhardness measurements taken from Cr and Co reinforced samples are given in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

Investigation of Microstructure and Microhardness Properties of Co and Cr Reinforced Nial Intermetallic Compound Produced by SHS Method

Biliz

Kiliç

Bakkaloğlu

2019

European Journal of Technic

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In this study, the porous samples were manufactured through selfpropagating high-temperature synthesis (SHS) by adding 10 % Co and Cr to 50 % Ni-50 % Al powders. 10 % Co and Cr added 50 % Ni-50 % Al samples were mixed for 12 hours using a mixer with a rotational speed of 300 rpm and compacted under 100 MPa pressure. The obtained samples were then synthesized by moving them to an argon atmosphere and combusted with the aid of a tungsten electrode. The obtained samples after the combustion reaction were characterized in terms of their microstructure using scanning electron microscope-the backscattered electrons (SEM-BSE). The elemental and phase analysis were carried out using EDS and XRD, respectively. The Energy-dispersive spectroscopy (EDS) results showed that the dominant element was Ni and the presence of Co with Cr was less than that of Al. As a result of XRD analyses, it was determined that NiAl was formed as the dominant phase in the samples and also Ni3Al and NiAl3 phases were formed in low amounts. Both Cr and Co addition increased hardness of NiAl alloy. However, Cr has a greater effect on the increase of hardness values than Co.

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“…The bulk stability of the compound is determined by formation enthalpy. The negative formation enthalpy change means the structure is thermodynamically stable and the positive value implies the structure is instable [11]. The bulk energy is calculated by using the following expression:…”

Section: Ground State Energymentioning

confidence: 99%

First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster

Zhang¹,

Song²,

Zhou³

et al. 2016

Proceedings of the 4th 2016 International Conference on Material Science and Engineering (ICMSE 2016)

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The geometrical structure, electronic properties, surface energy and formation enthalpy of Ni-rich Al-based quasicrystals cluster models have been studied with the generalized gradient approximation (GGA) based on the density functional theory (DFT). Based on the first-principles calculation method, the ground state structures of 5f and 10f clusters are changed obviously due to atomic position space occupy around cluster center and their symmetry. The results from calculation demonstrate that the 10f model has smaller energy gap.

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First-principles study of NiAl alloyed with Co

Cited by 35 publications

References 26 publications

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

Investigation of Microstructure and Microhardness Properties of Co and Cr Reinforced Nial Intermetallic Compound Produced by SHS Method

First-Principles Study on Electronic Structures of Rich-Ni Al-based Quasicrystals Cluster

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