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[求助]
lammps計(jì)算石墨烯的熱導(dǎo)率的問題
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最近用fix heat命令來計(jì)算0.369*10nm石墨烯納米帶的熱導(dǎo)率，但是冷熱區(qū)域的溫度一直亂跳，溫差也不穩(wěn)定。求各位大神幫我看一下，這是什么原因造成的。 in文件如下： #settings boundary s s s units metal dimension 3 atom_style atomic neighbor 2.0 nsq read_data data.graphene pair_style airebo 3.0 1 0 pair_coeff * * CH.airebo C timestep 0.0005 #heat layers region box block 0.0 100.820 0.0 3.69 0.0 0.5 units box region begin block 0.00 4.26 INF INF INF INF units box region hot block 4.26 15.62 INF INF INF INF units box region a block 38.34 42.6 INF INF INF INF units box region a1 block 58.22 62.48 INF INF INF INF units box region cold block 85.2 96.56 INF INF INF INF units box region end block 96.56 100.82 INF INF INF INF units box region boundary union 2 begin end units box group begin region begin group hot region hot group a region a group a1 region a1 group cold region cold group end region end group boundary region boundary group 1 subtract all boundary velocity 1 create 300 7986875 rot yes dist gaussian units box velocity boundary set 0.0 0.0 0.0 units box compute Thot hot temp compute Tcold cold temp compute Ta a temp compute Ta1 a1 temp #1st equilibration run fix 1 boundary setforce 0.0 0.0 0.0 fix 2 1 nvt temp 300 300 0.025 thermo 20000 run 200000 velocity 1 scale 300 unfix 2 #2nd equilibration run fix 2 1 nve fix hot all heat 1 0.05 region hot fix cold all heat 1 -0.05 region cold thermo_style custom step temp c_Thot c_Tcold c_Ta c_Ta1 thermo 20000 run 200000 # thermal conductivity calculation compute ke 1 ke/atom variable temp atom c_ke*1.6e+4/(1.5*1.38) fix 3 1 ave/spatial 1 10000 10000 x (0,0,0) 2 v_temp file temp.profile units box variable tdiff equal c_Ta-c_Ta1 fix ave 1 ave/time 1 10000 10000 v_tdiff file temp.dat thermo_style custom step temp c_Thot c_Tcold c_Ta c_Ta1 v_tdiff f_ave dump 1 all xyz 100 6.xyz run 500000 溫度變化如下： Step Temp Thot Tcold Ta Ta1 tdiff ave 400000 269.23691 287.8761 275.76215 313.213 345.55155 -32.338554 0 420000 269.81787 309.14147 290.74161 306.74933 278.18371 28.565624 -0.17454591 440000 272.44091 291.93314 252.25398 325.61845 285.88274 39.735712 5.3615387 460000 263.11957 282.83603 294.60785 328.46543 339.10522 -10.639792 0.72550078 480000 267.50892 258.29901 295.67927 310.05181 282.70234 27.349472 -1.0118141 500000 269.4477 313.28237 266.60693 309.37086 334.99781 -25.626954 -10.320397 520000 262.99489 271.05986 291.59293 263.63293 278.23083 -14.597901 -11.319708 540000 260.10253 275.77656 249.27972 307.51494 270.9557 36.559236 5.4956093 560000 259.27978 273.88015 229.38609 315.03635 285.08593 29.950418 -14.092973 580000 267.77467 283.3978 286.68541 348.22233 290.4835 57.738832 -6.4775073 600000 274.51824 305.18136 244.07701 319.8226 347.35808 -27.535478 9.6719984 620000 257.74313 294.67026 270.37505 204.79405 332.79866 -128.00461 -1.740932 640000 274.23782 257.42194 279.52465 297.56328 337.38293 -39.819641 -5.6389268 660000 260.50736 271.26666 278.35298 297.69454 272.71023 24.984313 8.7531248 680000 263.98599 277.09742 277.49638 317.79667 311.4145 6.3821692 8.6367117 700000 264.7486 258.675 250.74464 256.10613 272.31152 -16.205395 1.58886 720000 262.98104 264.01152 292.27107 250.05507 266.07286 -16.017796 12.698902 740000 271.19711 270.11872 265.75762 268.41015 317.86751 -49.457365 18.860406 760000 269.60242 261.94431 271.51483 290.1973 336.06057 -45.863267 -10.896141 780000 259.37708 274.50601 264.52134 314.59913 260.00687 54.592267 -5.5865446 800000 263.3127 272.23833 265.13967 288.14276 250.2414 37.901358 14.130534 820000 259.99085 272.12302 303.32491 280.12599 295.63615 -15.510163 9.1282407 840000 258.50555 248.03292 243.83503 316.68307 371.23487 -54.551797 13.057586 860000 264.49959 297.17635 289.06594 323.03424 323.87308 -0.83883968 6.1678109 880000 272.43133 312.02931 305.26441 279.30288 284.1514 -4.8485185 9.6518555 900000 268.45492 317.78074 272.89921 309.72521 283.49758 26.227631 -17.96542 920000 275.40794 297.66056 282.53015 375.59481 241.89243 133.70238 -8.9195466 940000 264.03844 275.22935 255.23617 334.46814 251.03495 83.433183 6.604159 960000 270.86631 295.12417 286.933 316.39165 325.42678 -9.035132 18.053482 980000 267.30146 269.03751 271.88812 279.22782 294.31897 -15.091146 -1.7402468 1000000 265.70605 263.06816 265.72979 296.66431 272.15849 24.505825 -1.8674673 1020000 257.1274 291.33817 224.22826 318.79186 287.17339 31.61847 -12.680947 1040000 271.39067 336.14538 235.04786 299.97461 294.62197 5.3526333 17.69643 1060000 266.63154 275.16562 291.28959 313.47423 276.48449 36.989741 -3.1525017 1080000 255.17158 285.5913 265.00618 286.24291 297.36401 -11.121097 7.3465889 1100000 257.51466 247.58114 276.95258 332.18926 245.0088 87.180457 15.041541 1120000 263.72975 269.3746 263.84122 368.41537 361.65871 6.7566642 -13.833455 1140000 274.21982 301.24577 258.0196 429.09229 353.24198 75.850306 8.8486513 1160000 265.3743 323.12818 304.82505 273.15695 222.13356 51.023385 -5.7061837 1180000 268.50241 286.55139 257.53396 337.00051 304.68809 32.312416 -7.6532385 1200000 261.89366 292.93298 249.67683 309.473 340.2156 -30.742604 10.270989 1220000 255.03955 246.1148 286.7719 337.52998 291.19961 46.330363 2.3437229 1240000 268.089 270.25406 244.02854 360.95777 325.57175 35.386021 2.6982092 1260000 264.2253 274.89726 305.76079 417.34362 274.5644 142.77923 -6.330006 1280000 261.64892 279.88026 279.64804 233.71333 299.24483 -65.531504 6.9693311 |
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