Factors affecting the structure, phase transition and crystallization process of AlNi nanoparticles

Trong, Dung Nguyen; Nguyen-Tri, Phuong

doi:10.1016/j.jallcom.2019.152133

Cited by 28 publications

(14 citation statements)

References 64 publications

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“…have successfully investigated the effect of Au dopant concentration on the optical properties of AgAu alloy. 18 Besides, in recent years, we have also studied the effects of heating rate, doping concentration, atom number, temperature of the structure, electronic structure, phase transition, and crystallization of alloys AuCu, 2 2 AlNi, 19 NiCu, 20 , 21 and FeNi. 22 23 The results obtained show that when the heating rate increases, the alloy changes from liquid state to amorphous state and vice versa, and that when the atom number increases, size increases and the energy of the system decreases.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

2020

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In our paper, we study the effects of pseudopotential and concentration of Au doping (0, 25, 50, 75, 100%) on the geometric structure and electronic structures of AgAu alloys. For this purpose, we use ab initio quantum calculations in the Material Studios software. The geometric structures of materials are confirmed through the lattice constant, crystal structure, and total energy of the unit cells (E tot). Electronic structures of the materials are confirmed by band gap (Eg), projected density of states (PDOS), and total density of states (DOS). The obtained results show that the pseudopotential and concentration of Au doping on AgAu alloys play an important role in the origin of the physical properties of AgAu alloys.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

2020

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“…In recent years, several researchers have used the Density Function Theory (DFT) method to study the structure, electronic structural properties, and transition temperature of conjugated polythiophene derivatives of optical active conjugate polymers [ 43–47 ]. Besides that, we have successfully studied the effects of temperature, pressure, atoms number, annealing time on the structure of Al metal [ 48 , 49 ], alloys AlNi [ 50 ], NiCu [ 51 ], FeNi [ 52 ], NiAu [ 53 ], polyethylene [ 54 ], electronic structure of AuCu [ 55 ] and polymers by using DFT method to control band gap by replacing doped -S atoms with -Se atoms [ 56 ] or replacing -H atoms with -CH 3 , -NH 2 , -NO 2 and -Cl [ 49 , 57–61 ] and 4 H-xiclopenta [2,1-b,3; 4-b′] or replacing dithiophene S-oxide with derivatives -O, -S, S = O, -BH 2 , -SiH 2 [ 47 , 62–64 ]. Recently, we have used the DFT method to study the effects of doped groups on the electrical structure and phase transition temperature of monothiophene C 13 H 8 OS-X (X = -H, -OH, -Br, -OC 2 H 5 , -OCH 3 ).…”

Section: Introductionmentioning

confidence: 99%

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

Trung

Duong

Van

et al. 2021

Designed Monomers and Polymers

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Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (E g ) of C 13 H 8 OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant change as 1.316 Å to 1.514 Å for C-C, 1.211 Å for C-O, 1.077 Å to 1.105 Å for C-H; bond angle of round one changes from 118.883° to 121.107° for C-C-C, from 117.199° to 122.635° for H-C-C, from 119.554° to 123.147° for C-C-O and from 109.956° to 117.537° for C-C-H. When C13H8OS-X doped in the order of -Br, -Cu, -Kr, -Ge, -As, and -Fe then bond lengths, bond angles between atoms have a nearly constant value. Particularly for links C-X, there is a huge change in value, respectively 1.876, 1.909, 10.675, 2.025, 2.016, 2.014 Å; the total energy change from E tot = −121,794 eV to E tot = −202,859 eV, and the energy band gap decreases from E g = 2.001 eV to E g = 0.915 eV. The obtained results are useful and serve as a basis for future experimental research.

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“…The other five-membered ring molecules and ionization energies (IEs) and the heats of formation of thiophene were calculated and reached a high precision level of ab initio predictions [ 46 ]. Recently, the team members also studied the factors affecting the structural, mechanical, and magnetic properties of metal Fe [ 47 , 48 ], Al [ 49–51 ], Ni [ 52–54 ], Ag [ 55 ], alloys AlNi [ 56 ], NiCu [ 57 , 58 ], FeNi [ 59 , 60 ], AgAu [ 61 ], NiAu [ 62 ], and replace the H derivatives of poly C 13 H 8 OS-H with metal atoms Br, Cu, Kr, Ge, As, Fe [ 63 ] showed that the E g band gap decreased, leading to an increase in the conductivity. The obtained results will contribute to research to find materials new for application in the industrial age.…”

Section: Introductionmentioning

confidence: 99%

DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

Quoc

Thuy

et al. 2021

Designed Monomers and Polymers

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The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C 11 H 7 NSX and R (R = H in P3, R = OCH 3 in P4, and R = Cl in P5) in C 18 H 9 ON 2 S 2 -R on structural features and band gaps of the polythiophenes containing benzo[ d ]thiazole and benzo[ d ]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (E tot ) per cell, and link length (r), are measured via band gap (E g ) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the E tot was decreased from E tot = – 1904 eV (in P1) to E tot = – 2548 eV (in P2) when replacing O with S; and the E tot of P3 was decreased from E tot = – 3348 eV (in P3) when replacing OCH 3 , Cl on H of P3 corresponding to E tot = – 3575 eV (P4), – 4264 eV (P5). Similarly, when replacing O in P1 with – S to form P2, the E g of P1 was dropped from E g = 0.621 eV to E g = 0.239 eV for P2. The E g of P3, P4, and P5 is E g = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[ d ]thiazole was added in P1 (changing into P3), the E g was extremely strongly decreased, nearly 100 times (from E g = 0.621 eV to E g = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.

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Factors affecting the structure, phase transition and crystallization process of AlNi nanoparticles

Cited by 28 publications

References 64 publications

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

Effect of doped H, Br, Cu, Kr, Ge, As and Fe on structural features and bandgap of poly C13H8OS-X: a DFT calculation

DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

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