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Volumn 102, Issue 7, 1997, Pages 517-521

Dynamical simulations of nonequilibrium processes - Heat flow and the Kapitza resistance across grain boundaries

Author keywords

A. semiconductors; C. grain boundaries; D. heat conduction; D. phonons

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; GRAIN BOUNDARIES; HEAT CONDUCTION; MOLECULAR DYNAMICS; PHONONS;

EID: 0031143796     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(97)00049-5     Document Type: Article
Times cited : (253)

References (25)
  • 4
    • 33847327575 scopus 로고
    • Kubo, R., Rep. Prog. Phys., 29, 1966, 255; Green, M.S., J. Chem. Phys., 22, 1954, 398.
    • (1966) Rep. Prog. Phys. , vol.29 , pp. 255
    • Kubo, R.1
  • 5
    • 36849140266 scopus 로고
    • Kubo, R., Rep. Prog. Phys., 29, 1966, 255; Green, M.S., J. Chem. Phys., 22, 1954, 398.
    • (1954) J. Chem. Phys. , vol.22 , pp. 398
    • Green, M.S.1
  • 18
    • 85033111750 scopus 로고    scopus 로고
    • note
    • In this paper we have used equation (4) only to define temperatures in sections that are "bulk like" and do not contain any grain boundaries. The Stillinger-Weber phonon dispersion for bulk crystalline silicon was, therefore, used with equation (4). From the physical continuity in the temperature profile, one could estimate an average steady-state temperature of a section containing an isolated grain boundary simply from the average of the temperatures of the two neighboring bulk like sections. The assumption is that each section is wide enough for the local phonon modes not to be significantly affected by the presence of a grain boundary in a neighboring section. For a more general (disordered) case, it is necessary to define an appropriate phonon dispersion local to each section.
  • 23
    • 85033119692 scopus 로고    scopus 로고
    • note
    • In order to calculate the thermal conductivity using classical MD, one must define the energy carried by each atom in the simulation box. Such a definition is unambiguous for pair potentials but not in the case of the Stillinger-Weber potential, which contains three-body terms.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.