scholarly journals Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation

Materials ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 6283
Author(s):  
Shuwei Lu ◽  
Lei Xu ◽  
Biaobing Cao ◽  
Haiming Duan ◽  
Jun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amorphous Alloy ◽  
Saturation Magnetization ◽  
Amorphous Alloys ◽  
Magnetic Moments ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Splitting Energy ◽  
Variation Trends ◽  
Good Agreement

The effects of the substitution of Fe by Co or Ni on both the structure and the magnetic properties of FeB amorphous alloy were investigated using first-principle molecular dynamics. The pair distribution function, Voronoi polyhedra, and density of states of Fe80−xTMxB20 (x = 0, 10, 20, 30, and 40 at.%, TM(Transition Metal): Co, Ni) amorphous alloys were calculated. The results show that with the increase in Co content, the saturation magnetization of Fe80−xCoxB20 (x = 0, 10, 20, 30, and 40 at.%) amorphous alloys initially increases and then decreases upon reaching the maximum at x = 10 at.%, while for Fe80−xNixB20 (x = 0, 10, 20, 30, and 40 at.%), the saturation magnetization decreases monotonously with the increase in Ni content. Accordingly, for the two kinds of amorphous alloys, the obtained simulation results on the variation trends of the saturation magnetization with the change in alloy composition are in good agreement with the experimental observation. Furthermore, the relative maximum magnetic moment was recorded for Fe70Co10B20 amorphous alloy, due to the induced increased magnetic moments of the Fe atoms surrounding the Co atom in the case of low Co dopant, as well as the increase in the exchange splitting energy caused by the enhancement of local atomic symmetry.

Atomic packing and diffusion in Fe85Si2B9P4 amorphous alloy analyzed by ab initio molecular dynamics simulation

2015 ◽  
Vol 117 (17) ◽  
pp. 17B705 ◽  
Author(s):  
Yaocen Wang ◽  
Akira Takeuchi ◽  
Akihiro Makino ◽  
Yunye Liang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloy ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Atomic Packing ◽  
And Diffusion

Ab initio molecular dynamics simulation of the atom packing and density of Al-Ni amorphous alloys

2010 ◽  
Vol 53 (12) ◽  
pp. 3175-3182 ◽  
Author(s):  
ChunYan Yu ◽  
XiDong Hui ◽  
XiaoHua Chen ◽  
XingJun Liu ◽  
DeYe Lin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Amorphous Alloys ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys

Metals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1821
Author(s):  
Hongqing Wei ◽  
Ping Zhang ◽  
Yi Tang
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Alloys ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Structure And Properties ◽  
Stable Clusters ◽  
Macroscopic Plasticity ◽  
The Stability ◽  
Stable Structures

In this paper, experiments were carried out on (Zr0.5Cu0.4Al0.1)100-xNbx (x = 0, 3, 6 at.%) amorphous alloys, and the corresponding ab initio molecular dynamics simulation was performed. The results showed that stable structures of Nb-centered and Al-centered icosahedral (-like) atomic clusters were formed after a small amount of (3 at.%) Nb was added. Stable and close-packed backbone structures were formed by the means of interconnection and matching of the two kinds of stable clusters in the alloys, which also enhanced the overall heterogeneity of the structures, thereby improving the strength and macroscopic plasticity. In addition, when more (6 at.%) Nb was added, the stable Al-centered clusters were replaced by some stable Nb-centered clusters in the alloys, and the stability and heterogeneity of the structures were partly reduced, which reduced the strength and macroscopic plasticity.

Nano-crystallization and magnetic mechanisms of Fe85Si2B8P4Cu1 amorphous alloy by ab initio molecular dynamics simulation

2014 ◽  
Vol 115 (17) ◽  
pp. 173910 ◽  
Author(s):  
Yaocen Wang ◽  
Akira Takeuchi ◽  
Akihiro Makino ◽  
Yunye Liang ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Amorphous Alloy ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

2019 ◽  
Author(s):  
Liqun Cao ◽  
Jinzhe Zeng ◽  
Mingyuan Xu ◽  
Chih-Hao Chin ◽  
Tong Zhu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Large Scale ◽  
Methane Combustion ◽  
Combustion Method ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Computational Time ◽  
Combustion Mechanism ◽  
Daily Lives

Combustion is a kind of important reaction that affects people's daily lives and the development of aerospace. Exploring the reaction mechanism contributes to the understanding of combustion and the more efficient use of fuels. Ab initio quantum mechanical (QM) calculation is precise but limited by its computational time for large-scale systems. In order to carry out reactive molecular dynamics (MD) simulation for combustion accurately and quickly, we develop the MFCC-combustion method in this study, which calculates the interaction between atoms using QM method at the level of MN15/6-31G(d). Each molecule in systems is treated as a fragment, and when the distance between any two atoms in different molecules is greater than 3.5 Å, a new fragment involved two molecules is produced in order to consider the two-body interaction. The deviations of MFCC-combustion from full system calculations are within a few kcal/mol, and the result clearly shows that the calculated energies of the different systems using MFCC-combustion are close to converging after the distance thresholds are larger than 3.5 Å for the two-body QM interactions. The methane combustion was studied with the MFCC-combustion method to explore the combustion mechanism of the methane-oxygen system.

Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

2011 ◽  
Author(s):  
Toshihiro Kaneko ◽  
Kenji Yasuoka ◽  
Ayori Mitsutake ◽  
Xiao Cheng Zeng
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Transition Temperature ◽  
Peak Position ◽  
Temperature Curve ◽  
Dynamics Simulation ◽  
Lennard Jones ◽  
Dynamics Simulations ◽  
First Time ◽  
Good Agreement

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ31, LJ58 and LJ98, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ309, the predicted liquid-solid transition temperature is also in agreement with previous result.

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