Thermodynamic calculation and interatomic potential to predict the favored composition region for the Cu–Zr–Al metallic glass formation
Literature Information
Y. Y. Cui, T. L. Wang, J. H. Li, Y. Dai, B. X. Liu
For the Cu–Zr–Al system, the glass forming compositions were firstly calculated based on the extended Miedema's model, suggesting that the amorphous phase could be thermodynamically favored over a large composition region. An n-body potential was then constructed under the smoothed and long-range second-moment-approximation of tight-binding formulism. Applying the constructed Cu–Zr–Al potential, molecular dynamics simulations were conducted using solid solution models to compare relative stability of crystalline solid solution versus its disordered counterpart. Simulations reveal that the physical origin of metallic glass formation is crystalline lattice collapsing while solute concentration exceeding the critical value, thus predicting a hexagonal composition region, within which the Cu–Zr–Al ternary metallic glass formation is energetically favored. The molecular dynamics simulations predicted composition region is defined as the quantitative glass-forming-ability or glass-forming-region of the Cu–Zr–Al system.
Related Literature
Negative thermal expansion in 2H CuScO2 originating from the cooperation of transverse thermal vibrations of Cu and O atoms
Qiang Sun
DOI: 10.1039/C6CP07589D
A structure–property interplay between the width and height of cages and the static third order nonlinear optical responses for fullerenes: applying gamma density analysis
Li Wang, Jin-Ting Ye, He Chen, Zhen-Zhen Chen
DOI: 10.1039/C6CP06651H
Infrared characterisation of acetonitrile and propionitrile aerosols under Titan's atmospheric conditions
C. Ennis, R. Auchettl, M. Ruzi, E. G. Robertson
DOI: 10.1039/C6CP08110J
N-ethyl-N-methylpyrrolidinium bis(fluorosulfonyl)imide-electrospun polyvinylidene fluoride composite electrolytes: characterization and lithium cell studies
Yundong Zhou, Xiaoen Wang, Haijin Zhu, Michel Armand, Maria Forsyth, George W. Greene, Jennifer M. Pringle, Patrick C. Howlett
DOI: 10.1039/C6CP07415D
A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes
Simon Loftager, Juan María García-Lastra, Tejs Vegge
DOI: 10.1039/C6CP06312H
Small-angle scattering from the Cantor surface fractal on the plane and the Koch snowflake
Vladimir A. Osipov
DOI: 10.1039/C6CP07496K
Molecular qubits based on potentially nuclear-spin-free nickel ions
K. Bader, S. H. Schlindwein, D. Gudat
DOI: 10.1039/C6CP08161D
ψ-Phosphorene: a new allotrope of phosphorene
Haidi Wang, Zhao Liu
DOI: 10.1039/C6CP07944J
Direct electron irradiation of DNA in a fully aqueous environment. Damage determination in combination with Monte Carlo simulations
Maria-Astrid Schröter, Harald Seitz, Hans-Jörg Kunte, Tihomir Solomun
DOI: 10.1039/C6CP07707B
New insight into the roles of oxygen vacancies in hematite for solar water splitting
Xin Zhao, Jianyong Feng, Shi Chen, Yizhong Huang, Tze Chien Sum, Zhong Chen
DOI: 10.1039/C6CP06410H
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure 2-[(E)-(2-Methoxyphenyl)diazenyl]-3-oxo-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)butanamide structure](https://static.chemtradehub.com/structs/821/82199-12-0-f1d0.webp)
![3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure 3-[4-(difluoromethoxy)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid structure](https://static.chemtradehub.com/structs/149/1496564-27-2-952e.webp)

![Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure Heptadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester structure](https://static.chemtradehub.com/structs/140/1404053-62-8-9da4.webp)