硅晶体热传导性能的分子动力学模拟

工程热物理学报 , 2004, 25(3): 454-456.

1.东南大学机械工程系,南京,210096

2.东南大学机械工程系,南京,210096;东南大学MEMS教育部重点实验室,南京,210096

3.东南大学机械工程系,南京,210096

4.东南大学机械工程系,南京,210096

5.东南大学机械工程系,南京,210096

基金项目: 国家自然科学基金(50276011,50275026)

MOLECULAR DYNAMICS STUDY ON THERMAL CONDUCTIVITY OF SILICON CRYSTAL

基于硅色散关系的实验值,给出硅晶体导热系数的经典分子动力学模拟所必需的温度、导热系数的量子化修正曲线.应用平衡态分子动力学算法模拟了硅晶体在300～700 K温度区间内的导热系数,模拟结果表明,理想硅晶体的导热系数比自然硅高60%～75%,但随着温度的下降,模拟结果的准确性下降.

[1]	ALLEN M P;Tildesley D J.Computer Simulation of Liquids[M].oxford:Clarendon Press,1987
[2]	Volz S G;Chen G .Molecular-Dynamics Simulation of Thermal Conductivity of Silicon Crystals[J].Physical Review B,2000,61(04):2651-2656.
[3]	Lee Y H;Biswas R;Soukoulis C M .Molecular-Dynamics Simulation of Thermal Conductivity in Amorphous Silicon[J].Physical Review B,1991,43(08):6573-6580.
[4]	肖鹏,冯晓利,李志信.单晶硅薄膜法向热导率分子动力学研究[J].工程热物理学报,2002(06):724-726.
[5]	Brockhouse B N .Lattice Vibrations in Silicon and Germanium[J].Physical Review Letters,1959,2(06):256-257.
[6]	Stillinger F H;Weber T A .Computer Simulation of Local Order in Condensed Phases of Silicon[J].Physical Review B,1985,31(08):5262-5271.
[7]	Schelling PK.;Phillpot SR.;Keblinski P. .Comparison of atomic-level simulation methods for computing thermal conductivity - art. no. 144306[J].Physical Review.B.Condensed Matter,2002(14):4306-0.
[8]	Jianwei Che;Tahir Cagin;Weiquao Deng;William A.Goddard III .Thermal conductivity of diamond and related materials from molecular dynamics simulations[J].The Journal of Chemical Physics,2000(16):6888-6900.
[9]	Ruf T.;Asen-Palmer M.;Gmelin E.;Cardona M.;Pohl HJ. Devyatych GG.;Sennikov PG.;Henn RW. .Thermal conductivity of isotopically enriched silicon[J].Solid State Communications,2000(5):243-247.

上一张下一张

计量

作者相关

文章评分