--- trunk/nivsRnemd/nivsRnemd.tex 2010/05/03 21:30:40 3602 +++ trunk/nivsRnemd/nivsRnemd.tex 2010/05/04 17:24:52 3603 @@ -631,20 +631,21 @@ by the order of 1\%. Under longer lattice constant tha field. Another factor that affects the calculation results could be the density of the metal. After equilibration under isobaric-isothermal conditions, our crystall simulation cell expanded -by the order of 1\%. Under longer lattice constant than default, -lower thermal conductance would be expected. Furthermore, the result -of Richardson {\it et al.} were obtained between 300K and 850K, which -are significantly higher than in our simulations. Therefore, it is -still confident to conclude that NIVS-RNEMD is applicable to metal -force field system. +by the order of 1\%. Under larger lattice constant than default, +lower thermal conductance were expected and observed. Furthermore, +from our simulations, larger thermal gradients tend to produce larger +results. Consequently, having a higher temperature gradient (3.6 +K/\AA), Richardson {\it et al.} could obtain a larger +result. Therefore, it is still confident to apply NIVS-RNEMD to metal +force field systems. \begin{table*} \begin{minipage}{\linewidth} \begin{center} \caption{Calculation results for thermal conductivity of crystal gold - using different force fields at various thermal exchange - rates. Errors of calculations in parentheses.} + using different force fields at different temperatures and various + thermal exchange rates. Errors of calculations in parentheses.} \begin{tabular}{ccccc} \hline @@ -654,12 +655,15 @@ QSC & 19.188 & 300 & 1.44 & 1.10(0.06)\\ QSC & 19.188 & 300 & 1.44 & 1.10(0.06)\\ & & & 2.86 & 1.08(0.05)\\ & & & 5.14 & 1.15(0.07)\\ +\\ & 19.263 & 300 & 2.31 & 1.25(0.06)\\ & & 575 & 3.02 & 1.02(0.07)\\ +\\ \hline EAM & 19.045 & 300 & 1.24 & 1.24(0.16)\\ & & & 2.06 & 1.37(0.04)\\ & & & 2.55 & 1.41(0.07)\\ +\\ & 19.263 & 300 & 1.06 & 1.45(0.13)\\ & & & 2.04 & 1.41(0.07)\\ & & & 2.41 & 1.53(0.10)\\