| 631 |
|
field. Another factor that affects the calculation results could be |
| 632 |
|
the density of the metal. After equilibration under |
| 633 |
|
isobaric-isothermal conditions, our crystall simulation cell expanded |
| 634 |
< |
by the order of 1\%. Under longer lattice constant than default, |
| 635 |
< |
lower thermal conductance would be expected. Furthermore, the result |
| 636 |
< |
of Richardson {\it et al.} were obtained between 300K and 850K, which |
| 637 |
< |
are significantly higher than in our simulations. Therefore, it is |
| 638 |
< |
still confident to conclude that NIVS-RNEMD is applicable to metal |
| 639 |
< |
force field system. |
| 634 |
> |
by the order of 1\%. Under larger lattice constant than default, |
| 635 |
> |
lower thermal conductance were expected and observed. Furthermore, |
| 636 |
> |
from our simulations, larger thermal gradients tend to produce larger |
| 637 |
> |
results. Consequently, having a higher temperature gradient (3.6 |
| 638 |
> |
K/\AA), Richardson {\it et al.} could obtain a larger |
| 639 |
> |
result. Therefore, it is still confident to apply NIVS-RNEMD to metal |
| 640 |
> |
force field systems. |
| 641 |
|
|
| 642 |
|
\begin{table*} |
| 643 |
|
\begin{minipage}{\linewidth} |
| 644 |
|
\begin{center} |
| 645 |
|
|
| 646 |
|
\caption{Calculation results for thermal conductivity of crystal gold |
| 647 |
< |
using different force fields at various thermal exchange |
| 648 |
< |
rates. Errors of calculations in parentheses.} |
| 647 |
> |
using different force fields at different temperatures and various |
| 648 |
> |
thermal exchange rates. Errors of calculations in parentheses.} |
| 649 |
|
|
| 650 |
|
\begin{tabular}{ccccc} |
| 651 |
|
\hline |
| 655 |
|
QSC & 19.188 & 300 & 1.44 & 1.10(0.06)\\ |
| 656 |
|
& & & 2.86 & 1.08(0.05)\\ |
| 657 |
|
& & & 5.14 & 1.15(0.07)\\ |
| 658 |
+ |
\\ |
| 659 |
|
& 19.263 & 300 & 2.31 & 1.25(0.06)\\ |
| 660 |
|
& & 575 & 3.02 & 1.02(0.07)\\ |
| 661 |
+ |
\\ |
| 662 |
|
\hline |
| 663 |
|
EAM & 19.045 & 300 & 1.24 & 1.24(0.16)\\ |
| 664 |
|
& & & 2.06 & 1.37(0.04)\\ |
| 665 |
|
& & & 2.55 & 1.41(0.07)\\ |
| 666 |
+ |
\\ |
| 667 |
|
& 19.263 & 300 & 1.06 & 1.45(0.13)\\ |
| 668 |
|
& & & 2.04 & 1.41(0.07)\\ |
| 669 |
|
& & & 2.41 & 1.53(0.10)\\ |
