diff --git a/doc/src/pair_tersoff.rst b/doc/src/pair_tersoff.rst index 0de97e0697..d2587b1a81 100644 --- a/doc/src/pair_tersoff.rst +++ b/doc/src/pair_tersoff.rst @@ -26,10 +26,15 @@ Syntax .. code-block:: LAMMPS - pair_style style delta + pair_style style keywords values * style = *tersoff* or *tersoff/table* or *tersoff/shift* or *tersoff/gpu* or *tersoff/omp* or *tersoff/table/omp* -* delta = the shift applied to the equilibrium bond length of the tersoff potential (for tersoff/shift only). +* keyword = *shift* + + .. parsed-literal:: + + *shift* value = delta + delta = the value of the shift applied to the equilibrium bond length of the tersoff potential Examples """""""" @@ -43,7 +48,7 @@ Examples pair_style tersoff/table pair_coeff * * SiCGe.tersoff Si(D) - pair_style tersoff/shift 0.05 + pair_style tersoff shift 0.05 pair_coeff * * Si.tersoff Si Description @@ -73,7 +78,7 @@ The *tersoff* style computes a 3-body Tersoff potential where :math:`f_R` is a two-body term and :math:`f_A` includes three-body interactions. The summations in the formula are over all neighbors J and K of atom I within a cutoff distance = R + D. math:`\delta` is -non-zero only for *tersoff/shift* style. +the shift applied to the equilibrium bond length. The *tersoff/table* style uses tabulated forms for the two-body, environment and angular functions. Linear interpolation is performed @@ -81,7 +86,7 @@ between adjacent table entries. The table length is chosen to be accurate within 10\^-6 with respect to the *tersoff* style energy. The *tersoff/table* should give better performance in terms of speed. -The *tersoff/shift* style computes the energy E of a system of atoms, whose formula +The *shift* keyword computes the energy E of a system of atoms, whose formula is the same as the Tersoff potential. The only modification is that the original equilibrium bond length (:math: `r_0`) of the system is shifted to :math:`r_0-\delta`. @@ -91,7 +96,7 @@ equilibrium bond length (:math: `r_0`) of the system is shifted to :math:`r_0-\d or shrinked relative to the original value. Specifically, values of :math:`\delta < 0` will result in elongation of the bond length, while values of :math:`\delta > 0` will result in shrinking of the bond length. -This *tersoff/shift* style is designed for simulations of closely matched van der Waals heterostructures. +This *shift* keyword is designed for simulations of closely matched van der Waals heterostructures. For instance, let's consider the case of a system with few-layers graphene atop a thick hexagonal boron nitride (h-BN) substrate simulated using periodic boundary conditions. The experimental lattice mismatch of ~1.8% between graphene and h-BN is not well captured by the equilibrium lattice constants of available potentials, thus a small in-plane strain @@ -104,7 +109,7 @@ For the specific case discussed above, the force field can be defined as .. code-block:: LAMMPS - pair_style hybrid/overlay rebo tersoff/shift -4.07e-3 ilp/graphene/hbn 16.0 coul/shield 16.0 + pair_style hybrid/overlay rebo tersoff shift -4.07e-3 ilp/graphene/hbn 16.0 coul/shield 16.0 pair_coeff * * rebo CH.rebo NULL NULL C pair_coeff * * tersoff/shift BNC.tersoff B N NULL pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C