Molecular dynamics factors affecting on the structure, phase transition of Al bulk

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

“…The given result shows that increasing N leads to l increase, and satisfy the formula: l = 18.021 − 138.153N −1/3 , corresponding to l~N −1/3 (Figure 5a) and −E tot proportional to N (Figure 5b). The results are consistent with the results of crystallizing process temperature (T m ) proportional with N −1/3 [74,75] and size (l or D) proportional with N −1/3 [67][68][69][70][71][72][73]. This proves that increasing atom number leads to crystalline atoms number FCC, HCP increase, Amor decrease, size increase, the total energy of system decrease; and the relationship with l~N −1/3 is an important result for future experimental implementation.…”

“…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.…”

“…After studying the effect of factors on the structure and crystallize process, we got the following results: The relationship between size (l) and atomic number (N) is determined according to the formula is l~N −1/3 ; the total energy of the system (−E tot ) always depends on N by function, the result is consistent with results [67][68][69][70][71][72][73][74][75] when the glass temperature (T g ), T g = 600 K. With NiAu 5324, when increasing the heating rate from 4 × 10 12 K/s to 2 × 10 13 K/s, 4 × 10 13 K/s, 2 × 10 14 K/s, and 4 × 10 14 K/s leads to r decrease from r = 2.47 Å to r = 2.43 Å, and g(r) decrease from g(r) = 6.51 to g(r) = 6.05, corresponding to the change of g(r) and structural unit number. FCC, HCP, Amor FCC decreases from 802 FCC to 0.0 FCC, HCP decreases from 811 HCP to 13 HCP, Amor increases from 3711 Amor to 5311 Amor.…”

Effects of Number of Atoms, Shell Thickness, and Temperature on the Structure of Fe Nanoparticles Amorphous by Molecular Dynamics Method

“…Similarly, Wen et al confirmed that glass temperature (T g ) of Ni nanowires was always proportional to their D −1 value [27]. In recent years, we used the MD method for studying various metals and alloys, such as Fe [32][33][34][35], Ni [26-32, 36, 37], Ni alloy [38][39][40][41][42], and Al [43]. We found that the first peak position (r) radial distribution function (RDF) of Fe metal is r = 2.55Å, which is consistent with both the experimental results [21,22] and other previous simulations [18,19,21,22,25].…”

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

“…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 ).…”