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

Long, Van Cao; Van, Duong Quoc; Trong, Dung Nguyen

doi:10.1021/acsomega.0c04941

Cited by 27 publications

(21 citation statements)

References 42 publications

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“…Berendsen et al [65] have identified the transition temperature (T m ) of NiAu ranges from T m = 1100 K to T m = 1300 K with Au impurity concentration of 58% [66]. Combined with our recent results as Al [67], FeNi [68], AlNi [69], Ni 1−x Fe x [70], Ni 1−x Cu x [71], Ni [72,73], these results show that the transition temperature (T m ) of Ni material; T m is always proportional with atom number (N), N −1/3 [74,75], and the electronic structure of AuCu [76] and AgAu [77]. The phase transition of Ni material can be determined by stress or temperature [78][79][80][81], and the bonding length of Ni-Ni determined by the experimental method is r = 2.43 Å [82], while the simulation method of Dung, N.T is r = 2.45 Å [73], and P.H.…”

Section: Introductionsupporting

confidence: 75%

The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

2021

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This paper studies the influence of factors such as heating rate, atomic number, temperature, and annealing time on the structure and the crystallization process of NiAu alloy. Increasing the heating rate leads to the moving process from the crystalline state to the amorphous state; increasing the temperature (T) also leads to a changing process into the liquid state; when the atomic number (N), and t increase, it leads to an increased crystalline process. As a result, the dependence between size (l) and atomic number (N), the total energy of the system (Etot) with N as l~N−1/3, and −Etot always creates a linear function of N, glass temperature (Tg) of the NiAu alloy, which is Tg = 600 K. During the study, the number of the structural units was determined by the Common Neighborhood Analysis (CNA) method, radial distribution function (RDF), size (l), and Etot. The result shows that the influencing factors to the structure of NiAu alloy are considerable.

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Section: Introductionsupporting

confidence: 75%

The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

2021

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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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“…Metals and interstitial alloys [1][2][3][4][5] have been investigated by several research groups in the last decades due to their applications in various fields [6][7][8][9]. Many theoretical and experimental studies about the mechanical and thermodynamic properties of metals and interstitial alloys gained scientific and technological attention and represent an active area of research that requires integrating modern scientific insights [10][11][12][13][14] from multiple disciplines [15][16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Study on the Melting Temperature, the Jumps of Volume, Enthalpy and Entropy at Melting Point, and the Debye Temperature for the BCC Defective and Perfect Interstitial Alloy WSi under Pressure

Học

Duc²,

Trong

et al. 2021

J. Compos. Sci.

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The objective of this study is to determine the analytic expressions of the Helmholtz free energy, the equilibrium vacancy concentration, the melting temperature, the jumps of volume, enthalpy the mean nearest neighbor distance and entropy at melting point, the Debye temperature for the BCC defective, the limiting temperature of absolute stability for the crystalline state, and for the perfect binary interstitial alloy. The results obtained from the expressions are combined with the statistical moment method, the limiting condition of the absolute stability at the crystalline state, the Clausius–Clapeyron equation, the Debye model and the Gruneisen equation. Our numerical calculations of obtained theoretical results were carried out for alloy WSi under high temperature and pressure. Our calculated melting curve and relation between the melting temperature and the silicon concentration for WSi are in good agreement with other calculations. Our calculations for the jumps of volume, enthalpy and entropy, and the Debye temperature for WSi predict and orient experimental results in the future.

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

Cited by 27 publications

References 42 publications

The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

The Structure and Crystallizing Process of NiAu Alloy: A Molecular Dynamics Simulation Method

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

Study on the Melting Temperature, the Jumps of Volume, Enthalpy and Entropy at Melting Point, and the Debye Temperature for the BCC Defective and Perfect Interstitial Alloy WSi under Pressure

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