Imperial College London
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ProfessorRobinGrimes

Faculty of Engineering, Department of Materials

BCH Steele Chair in Energy Materials
 
 
 
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Contact

 

+44 (0)20 7594 6730r.grimes

 
 
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Location

 

B303cBessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Galvin:2021:10.1016/j.commatsci.2020.110016,
author = {Galvin, COT and Grimes, RW and Burr, PA},
doi = {10.1016/j.commatsci.2020.110016},
journal = {Computational Materials Science},
pages = {1--4},
title = {A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram},
url = {http://dx.doi.org/10.1016/j.commatsci.2020.110016},
volume = {186},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A method is presented adopting the phase coexistence technique within molecular dynamics simulations to identify the liquidus and solidus of binary systems. The Compositional Moving Interface method is applied to the case study of the Cu–Ni system and compared against a thermodynamic end-point model where the input parameters are determined using the same MD potential. This is a simple and powerful method to predict the solidus and liquidus boundary of a binary phase diagram for mixed systems calculated from the dynamics of a simulation.
AU  - Galvin,COT
AU  - Grimes,RW
AU  - Burr,PA
DO  - 10.1016/j.commatsci.2020.110016
EP  - 4
PY  - 2021///
SN  - 0927-0256
SP  - 1
TI  - A molecular dynamics method to identify the liquidus and solidus in a binary phase diagram
T2  - Computational Materials Science
UR  - http://dx.doi.org/10.1016/j.commatsci.2020.110016
UR  - https://www.sciencedirect.com/science/article/pii/S0927025620305073?via%3Dihub
UR  - http://hdl.handle.net/10044/1/82641
VL  - 186
ER  -
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