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.