Continuing a constant engineering strain rate deformation in LAMMPS
An engineering strain is always defined relative to a reference volume
or shape. Worse, an engineering strain rate also depends on this
reference. The command fix deform
in
LAMMPS obviously also uses this
reference. A problem arises when one wants to continue the simulation
from a restart or data file: LAMMPS does not remember the original
reference box.
tl;dr
Quick summary for the impatient: When restarting a deformation with uniaxial strain, the engineering strain rate must be adjusted. Calculate the strain rate for the restarted simulation using
Shear deformation does not need adjustments.
Uniaxial deformation
Let us look more closely at this, using the example of a tensile test. Given a strain rate , the length l of the box changes with time t according to
Note that l depends on the initial box length l0. The corresponding LAMMPS command is, e.g.,
fix 1 all deform 1 z erate 0.01
If we now write a data/restart file and simply start a new run from
there with the same rate 0.01
, we get a higher actual strain rate
than we would have gotten using a single simulation without break. The
reason is that we are now at time t1, but LAMMPS starts a
new run from (corresponding to
t1). It has forgotten l0 and uses the new
length l1 as a reference instead. The evolution of the
length is therefore
Graphically, this looks like this:
The solution is to find a new strain rate , such that the length l at time t is the same as if we just continued straining without a break. Then, the following picture holds true:
To find this equation, we define
Since the result for l needs to be the same—both for a single run using the original formula, as well as for restarting with a corrected rate—it is:
Solving for gives
Alternatively, using , we can avoid the box lengths in the formula and obtain
Shearing
When shearing, LAMMPS simply varies the tilt factor, e.g., xz. The shear strain is defined as , and the shear rate is also defined correspondingly as
Since lz does not change, the shear rate is not subject to the same effect as the uniaxial strain rate above.