Interfacial free energy and stiffness of aluminum during rapid solidification
Abstract
Using molecular dynamics simulations and the capillary fluctuation method, we have calculated the anisotropic crystal-melt interfacial free energy and stiffness of aluminum in a rapid solidification system where a temperature gradient is applied to enforce thermal non-equilibrium. To calculate these material properties, the standard capillary fluctuation method typically used for systems in equilibrium has been modified to incorporate a second-order Taylor expansion of the interfacial free energy term. The result is a robust method for calculating interfacial energy, stiffness and anisotropy as a function of temperature gradient using the fluctuations in the defined interface height. This work includes the calculation of interface characteristics for temperature gradients ranging from 11 to 34 K/nm. The captured results are compared to a thermal equilibrium case using the same model and simulation technique with a zero gradient definition. We define the temperature gradient as the change in temperature over height perpendicular to the crystal-melt interface. The gradients are applied in MD simulations using defined thermostat regions on a stable solid-liquid interface initially in thermal equilibrium. The results of this work show that the interfacial stiffness and free energy for aluminum are dependent on the magnitude of the temperature gradient, however the anisotropic parameters remainmore »
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1344368
- Alternate Identifier(s):
- OSTI ID: 1419113
- Report Number(s):
- LA-UR-17-20859
Journal ID: ISSN 1359-6454; TRN: US1700524
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 129; Journal Issue: C; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Rapid solidification, molecular dynamics, solid-liquid interface, interfacial stiffness, interface free energy
Citation Formats
Brown, Nicholas T., Martinez, Enrique, and Qu, Jianmin. Interfacial free energy and stiffness of aluminum during rapid solidification. United States: N. p., 2017.
Web. doi:10.1016/j.actamat.2017.02.033.
Brown, Nicholas T., Martinez, Enrique, & Qu, Jianmin. Interfacial free energy and stiffness of aluminum during rapid solidification. United States. https://doi.org/10.1016/j.actamat.2017.02.033
Brown, Nicholas T., Martinez, Enrique, and Qu, Jianmin. Mon .
"Interfacial free energy and stiffness of aluminum during rapid solidification". United States. https://doi.org/10.1016/j.actamat.2017.02.033. https://www.osti.gov/servlets/purl/1344368.
@article{osti_1344368,
title = {Interfacial free energy and stiffness of aluminum during rapid solidification},
author = {Brown, Nicholas T. and Martinez, Enrique and Qu, Jianmin},
abstractNote = {Using molecular dynamics simulations and the capillary fluctuation method, we have calculated the anisotropic crystal-melt interfacial free energy and stiffness of aluminum in a rapid solidification system where a temperature gradient is applied to enforce thermal non-equilibrium. To calculate these material properties, the standard capillary fluctuation method typically used for systems in equilibrium has been modified to incorporate a second-order Taylor expansion of the interfacial free energy term. The result is a robust method for calculating interfacial energy, stiffness and anisotropy as a function of temperature gradient using the fluctuations in the defined interface height. This work includes the calculation of interface characteristics for temperature gradients ranging from 11 to 34 K/nm. The captured results are compared to a thermal equilibrium case using the same model and simulation technique with a zero gradient definition. We define the temperature gradient as the change in temperature over height perpendicular to the crystal-melt interface. The gradients are applied in MD simulations using defined thermostat regions on a stable solid-liquid interface initially in thermal equilibrium. The results of this work show that the interfacial stiffness and free energy for aluminum are dependent on the magnitude of the temperature gradient, however the anisotropic parameters remain independent of the non-equilibrium conditions applied in this analysis. As a result, the relationships of the interfacial free energy/stiffness are determined to be linearly related to the thermal gradient, and can be interpolated to find material characteristics at additional temperature gradients.},
doi = {10.1016/j.actamat.2017.02.033},
journal = {Acta Materialia},
number = C,
volume = 129,
place = {United States},
year = {Mon May 01 00:00:00 EDT 2017},
month = {Mon May 01 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 14 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Microstructure and tensile properties of laser melting deposited Ti–5Al–5Mo–5V–1Cr–1Fe near β titanium alloy
journal, December 2013
- Liu, C. M.; Wang, H. M.; Tian, X. J.
- Materials Science and Engineering: A, Vol. 586
Effect of inter-layer dwell time on distortion and residual stress in additive manufacturing of titanium and nickel alloys
journal, January 2015
- Denlinger, Erik R.; Heigel, Jarred C.; Michaleris, Pan
- Journal of Materials Processing Technology, Vol. 215
Atomistic and continuum modeling of dendritic solidification
journal, September 2003
- Hoyt, J.
- Materials Science and Engineering: R: Reports, Vol. 41, Issue 6
Three-Dimensional Multiscale Modeling of Dendritic Spacing Selection During Al-Si Directional Solidification
journal, May 2015
- Tourret, Damien; Clarke, Amy J.; Imhoff, Seth D.
- JOM, Vol. 67, Issue 8
A three-dimensional finite element analysis of the temperature field during laser melting of metal powders in additive layer manufacturing
journal, October 2009
- Roberts, I. A.; Wang, C. J.; Esterlein, R.
- International Journal of Machine Tools and Manufacture, Vol. 49, Issue 12-13
Phase-field model with finite interface dissipation
journal, April 2012
- Steinbach, Ingo; Zhang, Lijun; Plapp, Mathis
- Acta Materialia, Vol. 60, Issue 6-7
A hyperbolic phase-field model for rapid solidification of a binary alloy
journal, November 2014
- Wang, Haifeng; Kuang, Wangwang; Zhang, Xiao
- Journal of Materials Science, Vol. 50, Issue 3
Non-equilibrium solidification of undercooled metallic metls
journal, August 1994
- Herlach, D.
- Materials Science and Engineering: R: Reports, Vol. 12, Issue 4-5
Fluctuations in solidification
journal, November 1993
- Karma, Alain
- Physical Review E, Vol. 48, Issue 5
Heat Flow during Rapid Solidification of Undercooled Metal Droplets
journal, February 1982
- Levi, C. G.; Mehrabian, R.
- Metallurgical Transactions A, Vol. 13, Issue 2
Evidence of nonequilibrium processes in rapid solidification of undercooled metals
journal, June 1989
- Willnecker, R.; Herlach, D. M.; Feuerbacher, B.
- Physical Review Letters, Vol. 62, Issue 23
Model for solute redistribution during rapid solidification
journal, February 1982
- Aziz, M. J.
- Journal of Applied Physics, Vol. 53, Issue 2
Numerical modeling of microstructure evolution during laser additive manufacturing of a nickel-based superalloy
journal, September 2014
- Nie, Pulin; Ojo, O. A.; Li, Zhuguo
- Acta Materialia, Vol. 77
Phase-Field Models for Microstructure Evolution
journal, August 2002
- Chen, Long-Qing
- Annual Review of Materials Research, Vol. 32, Issue 1
Defect-interface interactions
journal, October 2015
- Beyerlein, I. J.; Demkowicz, M. J.; Misra, A.
- Progress in Materials Science, Vol. 74
Time-Resolved In Situ Measurements During Rapid Alloy Solidification: Experimental Insight for Additive Manufacturing
journal, January 2016
- McKeown, Joseph T.; Zweiacker, Kai; Liu, Can
- JOM, Vol. 68, Issue 3
Atomistic to continuum modeling of solidification microstructures
journal, February 2016
- Karma, Alain; Tourret, Damien
- Current Opinion in Solid State and Materials Science, Vol. 20, Issue 1
Atomistic modeling of the γ and γ′-phases of the Ni–Al system
journal, April 2004
- Mishin, Y.
- Acta Materialia, Vol. 52, Issue 6
Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system
journal, January 2003
- Davidchack, Ruslan L.; Laird, Brian B.
- The Journal of Chemical Physics, Vol. 118, Issue 16
Method for Computing the Anisotropy of the Solid-Liquid Interfacial Free Energy
journal, June 2001
- Hoyt, J. J.; Asta, Mark; Karma, Alain
- Physical Review Letters, Vol. 86, Issue 24
Fluctuations in molecular dynamics simulations
journal, March 2010
- Hoyt, J. J.; Trautt, Z. T.; Upmanyu, M.
- Mathematics and Computers in Simulation, Vol. 80, Issue 7
The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations
journal, September 2006
- Davidchack, Ruslan L.; Morris, James R.; Laird, Brian B.
- The Journal of Chemical Physics, Vol. 125, Issue 9
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Simple analytical embedded-atom-potential model including a long-range force for fcc metals and their alloys
journal, September 1996
- Cai, J.; Ye, Y. Y.
- Physical Review B, Vol. 54, Issue 12
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
journal, April 2008
- Mendelev, M. I.; Kramer, M. J.; Becker, C. A.
- Philosophical Magazine, Vol. 88, Issue 12
Two-phase solid–liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method
journal, March 2015
- Asadi, Ebrahim; Asle Zaeem, Mohsen; Nouranian, Sasan
- Acta Materialia, Vol. 86
A product representation for cubic harmonics and special directions for the determination of the Fermi surface and related properties
journal, November 1976
- Fehlner, W. R.; Vosko, S. H.
- Canadian Journal of Physics, Vol. 54, Issue 21
Works referencing / citing this record:
Predictive modeling of solidification during laser additive manufacturing of nickel superalloys: recent developments, future directions
journal, January 2018
- Ghosh, Supriyo
- Materials Research Express, Vol. 5, Issue 1