Hi,
I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"
I add to my data file
xy xz yz 0 0 0
after
-32.2114455000000 32.2114455000000 xlo xhi
-32.2114455000000 32.2114455000000 ylo yhi
-32.2114455000000 32.2114455000000 zlo zhi
to change the box to prism.I use real unit .
the result wa too big. Would you mind guid me?
the results were below:
Elastic Constant C11all = 20496384 GPa
Elastic Constant C22all = 16007168 GPa
Elastic Constant C33all = 8994816 GPa
Elastic Constant C12all = 17244160 GPa
Elastic Constant C13all = 13000704 GPa
Elastic Constant C23all = 11747328 GPa
Elastic Constant C44all = 300032 GPa
Elastic Constant C55all = 299008 GPa
Elastic Constant C66all = 774656 GPa
Elastic Constant C14all = 1549824 GPa
Elastic Constant C15all = 100352 GPa
Elastic Constant C16all = 2238720 GPa
Elastic Constant C24all = 953856 GPa
Elastic Constant C25all = 299008 GPa
Elastic Constant C26all = 1965568 GPa
Elastic Constant C34all = 774656 GPa
Elastic Constant C35all = 600064 GPa
Elastic Constant C36all = 1651456 GPa
Elastic Constant C45all = 99840 GPa
Elastic Constant C46all = 172544 GPa
Elastic Constant C56all = 33024 GPa
BEST
Hi,
I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"
I add to my data file
xy xz yz 0 0 0
after
-32.2114455000000 32.2114455000000 xlo xhi
-32.2114455000000 32.2114455000000 ylo yhi
-32.2114455000000 32.2114455000000 zlo zhi
to change the box to prism.I use real unit .
the result wa too big. Would you mind guid me?
the results were below:
Elastic Constant C11all = 20496384 GPa
Elastic Constant C22all = 16007168 GPa
Elastic Constant C33all = 8994816 GPa
Elastic Constant C12all = 17244160 GPa
Elastic Constant C13all = 13000704 GPa
Elastic Constant C23all = 11747328 GPa
Elastic Constant C44all = 300032 GPa
Elastic Constant C55all = 299008 GPa
Elastic Constant C66all = 774656 GPa
Elastic Constant C14all = 1549824 GPa
Elastic Constant C15all = 100352 GPa
Elastic Constant C16all = 2238720 GPa
Elastic Constant C24all = 953856 GPa
Elastic Constant C25all = 299008 GPa
Elastic Constant C26all = 1965568 GPa
Elastic Constant C34all = 774656 GPa
Elastic Constant C35all = 600064 GPa
Elastic Constant C36all = 1651456 GPa
Elastic Constant C45all = 99840 GPa
Elastic Constant C46all = 172544 GPa
Elastic Constant C56all = 33024 GPa
BEST
Hi,
I want to obtain elastic coefficient for a polymer , I use the example lammps " ELASTIC"
I add to my data file
xy xz yz 0 0 0
after
-32.2114455000000 32.2114455000000 xlo xhi
-32.2114455000000 32.2114455000000 ylo yhi
-32.2114455000000 32.2114455000000 zlo zhi
to change the box to prism.I use real unit .
the result wa too big. Would you mind guid me?
the results were below:
Elastic Constant C11all = 20496384 GPa
Elastic Constant C22all = 16007168 GPa
Elastic Constant C33all = 8994816 GPa
Elastic Constant C12all = 17244160 GPa
Elastic Constant C13all = 13000704 GPa
Elastic Constant C23all = 11747328 GPa
Elastic Constant C44all = 300032 GPa
Elastic Constant C55all = 299008 GPa
Elastic Constant C66all = 774656 GPa
Elastic Constant C14all = 1549824 GPa
Elastic Constant C15all = 100352 GPa
Elastic Constant C16all = 2238720 GPa
Elastic Constant C24all = 953856 GPa
Elastic Constant C25all = 299008 GPa
Elastic Constant C26all = 1965568 GPa
Elastic Constant C34all = 774656 GPa
Elastic Constant C35all = 600064 GPa
Elastic Constant C36all = 1651456 GPa
Elastic Constant C45all = 99840 GPa
Elastic Constant C46all = 172544 GPa
Elastic Constant C56all = 33024 GPa
BEST