Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

Zhang, Feng; Sun, Yang; Ye, Zhuo; Zhang, Yue; Wang, Cai -Zhuang; Mendelev, Mikhail I.; Ott, Ryan T.; Kramer, Matthew J.; Ding, Ze -Jun; Ho, Kai -Ming

doi:10.1088/0953-8984/27/20/205701

Title: Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

Full Record
Other Related Research

Abstract

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al₉₀Sm₁₀. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.

Authors:

Zhang, Feng ^[1]; Sun, Yang ^[2]; Ye, Zhuo ^[1]; Zhang, Yue ^[1]; Wang, Cai -Zhuang ^[3]; Mendelev, Mikhail I. ^[1]; Ott, Ryan T. ^[1]; Kramer, Matthew J. ^[3]; Ding, Ze -Jun ^[4]; Ho, Kai -Ming ^[3]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Univ. of Science and Technology of China, Anhui (People's Republic of China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Univ. of Science and Technology of China, Anhui (People's Republic of China)

Publication Date:: Wed May 06 00:00:00 EDT 2015

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1227301

Alternate Identifier(s):: OSTI ID: 1238820

Report Number(s):: IS-J-8634
Journal ID: ISSN 0953-8984

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 27; Journal Issue: 20; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; metallic liquids; structure factor; molecular dynamics; prepeak

Citation Formats


                    Zhang, Feng, Sun, Yang, Ye, Zhuo, Zhang, Yue, Wang, Cai -Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., Ding, Ze -Jun, and Ho, Kai -Ming. Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study.  United States: N. p., 2015. 
Web.  doi:10.1088/0953-8984/27/20/205701.

Copy to clipboard


                    Zhang, Feng, Sun, Yang, Ye, Zhuo, Zhang, Yue, Wang, Cai -Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., Ding, Ze -Jun, & Ho, Kai -Ming. Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study.  United States.  https://doi.org/10.1088/0953-8984/27/20/205701

Copy to clipboard


                    Zhang, Feng, Sun, Yang, Ye, Zhuo, Zhang, Yue, Wang, Cai -Zhuang, Mendelev, Mikhail I., Ott, Ryan T., Kramer, Matthew J., Ding, Ze -Jun, and Ho, Kai -Ming. Wed .  
"Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study".  United States.  https://doi.org/10.1088/0953-8984/27/20/205701.  https://www.osti.gov/servlets/purl/1227301.

Copy to clipboard


                    
@article{osti_1227301,

  title        = {Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study},

  author       = {Zhang, Feng and Sun, Yang and Ye, Zhuo and Zhang, Yue and Wang, Cai -Zhuang and Mendelev, Mikhail I. and Ott, Ryan T. and Kramer, Matthew J. and Ding, Ze -Jun and Ho, Kai -Ming},

  abstractNote = {In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al90Sm10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the system originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.},

  doi          = {10.1088/0953-8984/27/20/205701},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 20,

  volume       = 27,

  place        = {United States},

  year         = {Wed May 06 00:00:00 EDT 2015},

  month        = {Wed May 06 00:00:00 EDT 2015}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1088/0953-8984/27/20/205701

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 12 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Development of interatomic potential for Al–Tb alloys using a deep neural network learning method

Journal Article Tang, L. ; Yang, Z. J. ; Wen, T. Q. ; ... - Physical Chemistry Chemical Physics. PCCP

An interatomic potential for the Al–Tb alloy around the composition of Al₉₀Tb₁₀ is developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom obtained from ab initio molecular dynamics (AIMD) simulations are collected to train a DNN model to construct the interatomic potential for the Al–Tb alloy. Here we show that the obtained DNN model can well reproduce the energies and forces calculated by AIMD simulations. Molecular dynamics (MD) simulations using the DNN interatomic potential also accurately describe the structural properties of the Al₉₀Tb₁₀ liquid, such asmore »« less
https://doi.org/10.1039/d0cp01689f

Full Text Available
Thermodynamic prediction of glass formation tendency, cluster-in-jellium model for metallic glasses, ab initio tight-binding calculations, and new density functional theory development for systems with strong electron correlation

Thesis/Dissertation Yao, Yongxin

Solidification of liquid is a very rich and complicated field, although there is always a famous homogeneous nucleation theory in a standard physics or materials science text book. Depending on the material and processing condition, liquid may solidify to single crystalline, polycrystalline with different texture, quasi-crystalline, amorphous solid or glass (Glass is a kind of amorphous solid in general, which has short-range and medium-range order). Traditional oxide glass may easily be formed since the covalent directional bonded network is apt to be disturbed. In other words, the energy landcape of the oxide glass is so complicated that system need extremelymore »« less
https://doi.org/10.2172/972073

Full Text Available
The solidification of Al–Pd–Mn studied by high-energy X-ray diffraction from electrostatically levitated samples

Journal Article Quirinale, Dante G. ; Kreyssig, Andreas ; Saunders, Scott ; ... - Zeitschrift fuer Kristallographie. Crystalline Materials

Here, we report on the results of a high-energy x-ray diffraction study of Al–Pd–Mn to investigate the solidification products obtained during free-cooling using an electrostatic levitation furnace. The primary solidification product from the melt is i-Al–Pd–Mn which coexists with a significant remaining liquid component. As the sample cools further, we find that the solidification pathway is consistent with the liquidus projection and pseudo-binary cut through the ternary phase diagram reported previously. At ambient temperature we have identified the major phase to be the ξ'-phase orthorhombic approximant, along with minor phases identified as Al and, most likely, the R-phase orthorhombic approximant.more »« less
https://doi.org/10.1515/zkri-2016-2037
Transition-metal interactions in aluminum-rich intermetallics

Journal Article Al-Lehyani, Ibrahim ; Widom, Mike ; Wang, Yang ; ... - Physical Review B

The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems treated at the pair-potential level, one practical limitation is a transition-metal overbinding that creates an unrealistic TM-TM attraction at short separations in the absence of balancing many-body contributions. Even with this limitation, the GPT pair potentials have been used effectively in total-energy calculations for Al-TM systems with TM atoms at separations greater than 4 Aa. An additional potential term may be added for systems with shorter TM atom separations, formally folding repulsivemore »« less
https://doi.org/10.1103/PhysRevB.64.075109
Correlation between dynamic slowing down and local icosahedral ordering in undercooled liquid Al{sub 80}Ni{sub 20} alloy

Journal Article Jakse, N. ; Pasturel, A. - Journal of Chemical Physics

We use ab initio molecular dynamics simulations to study the correlation between the local ordering and the dynamic properties of liquid Al{sub 80}Ni{sub 20} alloy upon cooling. Our results evidence a huge increase of local icosahedral ordering (ISRO) in the undercooled regime which is more developed around Ni than Al atoms. We show that ISRO has a strong impact on self-diffusion coefficients of both species and is at the origin of their crossover from Arrhenius to non-Arrhenius behavior around a crossover temperature T{sub X} = 1000 K, located in the undercooled region. We also clearly identify that this temperature correspondsmore »« less
https://doi.org/10.1063/1.4929481

Similar Records