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Computational

This document describes calculating the cohesive energy potential curve of metallic aluminum (Al) at 0K using the empirical Voter-Chen EAM potential. It involves placing Al atoms in a periodic cell and adjusting the lattice parameter from 3.8 to 4.3 Angstroms in 0.1 Angstrom increments. For each increment, the potential energy is calculated and recorded. This simple example is used to introduce computational materials science methods to newcomers using the XMD program.

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Ali GaGo
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126 views300 pages

Computational

This document describes calculating the cohesive energy potential curve of metallic aluminum (Al) at 0K using the empirical Voter-Chen EAM potential. It involves placing Al atoms in a periodic cell and adjusting the lattice parameter from 3.8 to 4.3 Angstroms in 0.1 Angstrom increments. For each increment, the potential energy is calculated and recorded. This simple example is used to introduce computational materials science methods to newcomers using the XMD program.

Uploaded by

Ali GaGo
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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48 Computational materials science: An introduction

In this exercise, we calculate first the cohesive energies of metallic Al at


different lattice parameters and then draw its potential curve at 0 K:

0 Program implemented: XMD


System: bulk Al
Potential: Voter and Chen’s EAM potential for NiAl
° Temperature: 0 K

This is simple and the most often introduced example for newcomers to
lVID. Remember that an empirical potential such as Voter and Chen’s is
constructed by fitting a function to experimental data that include cohe-
sive energy, equilibrium lattice parameters, etc. Thus, we expect a good
I
agreement between our calculated values and experimental values.

3.1.1 Input files


We first place three files in a run directory: XMD program file (or install-
ing XMD 0n the pr0per path), a run file, and a potential file. The input file
for this exercise is a shell script written to calculate cohesive energies with
automatically changing lattice parameters by 0.1 A from 3.80 A to 4.30 A.

3.1.1.1 Runfile
The following is the run file prepared for this exercise with remarks on
some lines with # for brief descriptions of the command. All command
lines are self—explanatory, and any inquiry can be referred to in the man-
ual. Note that, to use this file in an actual run, the remarks should be
removed or changed to independent lines with # at the start of the line to
avoid any error.

#############################################################################
# Al-PE~curve.xm # XMD ignores any line starting with #. XMD
is not character—sensitive.
echo on # display run progress on monitor
read NiAl_EAMpotential.txt # read given potential file
eunit eV # set energy unit in eV
calc A1 = 2
calc MassAl = 26-98 # set atomic weight for Al

calc NX = 8 # set box numbers in x—direction


calc NY = 8
calc NZ = 8
box NX NY NZ # make 512 cubic boxes (box size of lxlxl)
fill particle 4 # fill each box with 4 Al atoms in FCC
arrangement
2 1/4 1/4 1/4 # position type 2 atom (A1) at 1/4 1/4 1/4 of
a cubic box
2 3/4 3/4 1/4
2 3/4 1/4 3/4
2 1/4 3/4 3/4
Chapter 3: MD exercises with XMD and LAMMPS 49

fill go # fill all boxes with 4 Al atoms (total 2,048


Al atoms)

calc A0 = 3.75 # set A0 = 3.75 A


calc AXO = A0 # set AXO =-A0
calc AYO = A0
calc AZO = A0
calc DEL z 0.05 # increase lattice size by 0.05 A for every
repeated run
scale AXO AYO Azo # make each box 3.75x3.75x3.75 A

select all # select all Al atoms (total 2,048 Al atoms)


mass MassAl # assign atomic mass for Al atoms
dtime 1.0e—15 # set timestep

repeat 11 # repeat all commands until end for 11 times


calc AX = AXO + DEL # set the lattice for 151: run: 3.80 A, Efl
run; 3.85 A, ..., llflLrun; 4.30 A
calc AY = AYO + DEL
calc AZ = AZO + DEL
scale AX/AXO AX/AYO AZ/AZO # adjust each box size accordingly

calc AXO = AX # set AXO = AX = AXO + DEL for the next repeat
calc A20 = AY
calc AZO = AZ

cmd 500 # solve Newton’s equations of motion and


equilibrate 500 timesteps
write file +Al—lattice.txt AX # write AX accumulatively (+) into Al—lattice.
txt
write file +Al—PE.txt energy # write energy (potential) aCcumulatively (+)
into Al—PE.txt
write AX # display AX on monitor
write energy # display energy (potential) on monitor
and
#############################################################################

3.1.1.2 Potential file


The NiALEAMpotentiatt will be used for this run:

###################################################################
** Al EAM potential from Voter and Chen
eunit eV
* Set potential type to EAM
potential set eam l
* Read in individual potential functions
POTENTIAL PAIR l l 3000 1.000000E+00 5.554982E+00
0.0000000E+006.4847665E+Ol6.4467977E+016.4090193E+Ol

5.8953576E+015.8970665E+015.8987746E+015.9004817E+Ol
5.9021889E+Ol

###################################################################

It is full of numbers as we already reviewed in Subsection 2.2.2.

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