MEAM Potential for Au-Si: Difference between revisions
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We use the 'Au' potential whose parameters are originally given in M. I. Baskes, Phys. Rev. B 46, 2727 (1992), and later modified by S. Ryu, et al. Model. Simul. Mater. Sci. Eng. 17, 075008 (2009). |
We use the 'Au' potential whose parameters are originally given in M. I. Baskes, Phys. Rev. B 46, 2727 (1992), and later modified by S. Ryu, et al. Model. Simul. Mater. Sci. Eng. 17, 075008 (2009). |
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The main parameters in the MEAM potential is specified in the '''meamf''' file. (In MD++, this file is in the potentials/MEAMDATA folder.) The lines correspond to 'Au' is given below. |
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elt lat z ielement atwt alpha b0 b1 b2 b3 |
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'Au' 'fcc' 12. 79 196.967 6.34090112 5.449 2.20 6 2.20 |
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alat esub asub t0 t1 t2 t3 rozero ibar |
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4.07 3.93 1.04 1.0 1.58956328 1.50776392 2.60609758 1. 3 |
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===MEAM Potential for Si=== |
===MEAM Potential for Si=== |
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Revision as of 04:33, 31 August 2015
MEAM Potential for Au-Si
Adriano Satana and Wei Cai
Created Aug, 2015, Last modified Sep, 2015
This tutorial explains how to specify the parameters for the Au-Si MEAM potential in MD++. It starts with the parameters in pure Au and pure Si potentials, then talks about the Au-Si cross potential.
Potential for Pure Elements
MEAM Potential for Au
We use the 'Au' potential whose parameters are originally given in M. I. Baskes, Phys. Rev. B 46, 2727 (1992), and later modified by S. Ryu, et al. Model. Simul. Mater. Sci. Eng. 17, 075008 (2009).
The main parameters in the MEAM potential is specified in the meamf file. (In MD++, this file is in the potentials/MEAMDATA folder.) The lines correspond to 'Au' is given below.
elt lat z ielement atwt alpha b0 b1 b2 b3 'Au' 'fcc' 12. 79 196.967 6.34090112 5.449 2.20 6 2.20
alat esub asub t0 t1 t2 t3 rozero ibar 4.07 3.93 1.04 1.0 1.58956328 1.50776392 2.60609758 1. 3
MEAM Potential for Si
ABC
Cross Potential between Au and Si
ABC