方法一,平衡态分子动力学(EMD),利用的是Green-Kubo方法对计算的相关物理量做卷积得到热导率: LAMMPS 脚本来自安装包中example/KAPPA/in.heatflux如下: # sample LAMMPS input script for thermal conductivity of liquid LJ # Green-Kubo method via compute heat/flux and fix ave/correlate # settings variable ...
以下是自带算例的输入脚本：# Sample LAMMPS input script for thermal conductivity of solid Ar units ...
# Sample LAMMPS input script for thermal conductivity of solid Arunitsreal variableTequal70 variable...
From heat current to thermal conductivity: If you want to use this code, you need to modify all of file names into yours. And his script is associated with the lammps input file attached in the original email. If you modify the input file, you may need to modify some parameters in this...
# sample LAMMPS input script for thermal conductivity of liquid LJ # thermostatting 2 regions via fix langevin # settings variable x equal 10 variable y equal 10 variable z equal 20 variable rho equal 0.6 variable t equal 1.35 variable rc equal 2.5 ...
###lammpsscriptforcalculatingthermoconductivityof4040CNT_20nm###hityingph@163.com###Basicsetup###variablesimnameindex4040CNT_20nmvariabletequal300loglog.${simname}.txtunitsmetalboundaryssptimestep0.001#1fsatom_styleatomic###Structure###read_data${simname}.dataregionlfixedblockINFINFINFINFINF5region...
第三种方法是使用fix thermal/conductivity命令执行非平衡 MD 模拟,该命令 是两个不同层中的原子之间的动能在模拟盒子中进行交换, 这在两层之间引起温 度梯度,可以用fix ave/chunk 34、 和 compute ke/atom命令监视。该命令记录了累积能 量的传输。 第四种方法是使用基于 Green-Kubo(GK)公式,其将热通量的自...
flux and describes how to implement the Green_Kubo formalism using additional LAMMPS commands, such as the fix ave/correlate command to calculate the needed auto-correlation. See the doc page for the compute heat/flux command for an example input script that calculates the thermal conductivity of...
printThermalconductivity:${thermal_conductivity}W/mK 在这个例子中,我们定义了热流变量heat_flux、heat_flux2和heat_flux3,并计算了温度梯度temp_gradient。热导率thermal_conductivity通过热流和温度梯度的比值计算得出,并输出结果。 1.2电导率的计算 电导率是材料传导电荷的能力,可以通过NEMD方法在系统中施加电场来计算...
Thecaldos.pyscript also calculates the temperature-dependent specific heat, Cv, of the material using the density of states. This value can be used to correct our thermal conductivity value that was over-estimated at low temperatures using the equation below. ...