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.

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

Ab Initio Molecular Dynamics Simulations of Cu under Vacuum and 473~1573K

2013 ◽  
Vol 690-693 ◽  
pp. 2699-2702
Author(s):  
Shu Hong Sun ◽  
Xiu Min Chen ◽  
Feng Xia Zhang ◽  
Bin Yang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Ab Initio ◽  
Average Distance ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Partial Density ◽  
Structure And Properties ◽  
Calculation Results ◽  
Dynamics Simulations

The structure and properties simulation of Cu under vacuum were studied by ab initio molecular dynamics simulation. The calculation results were characterized in terms of radial distribution function (RDF), coordination number (CN) and partial density of states (PDOS). The results show that the average distance between atoms increased with the temperature, while CN decreased, which indicated an obvious improvement of the thermal motion between atoms. The simulation datas showed that the liquid phase appeared in the system when the temperature arrived 1373K,which close to the melting point(1357K) of copper.

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.

scholarly journals Solvent Effect on the Structure and Properties of RGD Peptide (1FUV) at Body Temperature (310 K) Using Ab Initio Molecular Dynamics

Polymers ◽  
2021 ◽  
Vol 13 (19) ◽  
pp. 3434
Author(s):  
Khagendra Baral ◽  
Puja Adhikari ◽  
Bahaa Jawad ◽  
Rudolf Podgornik ◽  
Wai-Yim Ching
Keyword(s):  
Molecular Dynamics ◽  
Body Temperature ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Rgd Peptide ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Aqueous Environment ◽  
Structure And Properties

The structure and properties of the arginine-glycine-aspartate (RGD) sequence of the 1FUV peptide at 0 K and body temperature (310 K) are systematically investigated in a dry and aqueous environment using more accurate ab initio molecular dynamics and density functional theory calculations. The fundamental properties, such as electronic structure, interatomic bonding, partial charge distribution, and dielectric response function at 0 and 310 K are analyzed, comparing them in dry and solvated models. These accurate microscopic parameters determined from highly reliable quantum mechanical calculations are useful to define the range and strength of complex molecular interactions occurring between the RGD peptide and the integrin receptor. The in-depth bonding picture analyzed using a novel quantum mechanical metric, the total bond order (TBO), quantifies the role played by hydrogen bonds in the internal cohesion of the simulated structures. The TBO at 310 K decreases in the dry model but increases in the solvated model. These differences are small but extremely important in the context of conditions prevalent in the human body and relevant for health issues. Our results provide a new level of understanding of the structure and properties of the 1FUV peptide and help in advancing the study of RGD containing other peptides.

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