Application to Alkali Halides - Lammps - Sandia National Laboratories

Pair Functionsfc( r,r , r )pc( 2r− r − r )⎡⎛1.64498⎞ ⎤p c= ⎢0.510204⋅erfc⎜⎟ − 0. 010204⎥⎢⎣⎝ rc− rp⎠ ⎥⎦cutoff function (r c : cutoff distance)φφαij⎡ Eb,ij⋅ βij⎛ re, ij ⎞ Eb,ij⋅αij⎛ re, ij ⎞r = ⎢ ⋅⎜⎟ − ⋅⎜⎟⎢ βij−α⎣ij ⎝ij ijpair energy function between cation and anionijijij( ) ⎥ ⋅ f ( r r , r )⎡ E⋅ β,e,ij cφ,Pair Functionsijr ⎠ β −α⎝ r ⎠ ⎥⎦r − rEβb,ij ije,ij b,ij ije,ij( ) = ⎢ ⋅exp⎜−α⋅ ⎟ − ⋅exp⎜−β ⋅ ⎟⎥⋅ f ( r,r , r )rijijc e,ij cφ, ijβij−α⎜ijr ⎟e,ijβij−α⎜ijr ⎟e,ij⎢⎣⎛⎝⎞⎠⎤⋅αpair energy function between cations or between anionsc⎛⎝r − r⎞⎤⎠⎥⎦ηji( ) = A ( χ − χ ) ⋅ f ( r r r )rη j i c,ij sη, ij,cη, ijcharge transfer function (χ: electronegativity)ϕij( ) = A ⋅exp( −ζ⋅ r) ⋅ f ( r,r r )rϕij ij c sϕ, ij,cϕ, ijCharge interaction function14