Computational design of novel carbon enriched Si1-xCx ceramics: A molecular dynamics simulation study

被引:3
|
作者
Adnan, Ashfaq [1 ]
Ferdous, Sheikh Fahad [1 ]
机构
[1] Univ Texas Arlington, Arlington, TX 76019 USA
关键词
Molecular dynamics; SiC; Carbon enrichment; MECHANICAL-PROPERTIES; SILICON; MICROSTRUCTURE; DIFFUSION; NANOCOMPOSITES; CRYSTALS; ENERGY; FILMS; CS;
D O I
10.1016/j.commatsci.2014.09.048
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Silicon Carbide (SiC) exhibits excellent mechanical, thermal and electrical properties. Low fracture toughness is one of the limiting properties of SiC that hinders its widespread applications. Recent studies suggest that controlled alteration of local microstructure may lead to dislocation nucleation in certain SiC polytypes. Here, we report classical molecular dynamics simulations results to demonstrate thermodynamic viability of a new type SiC-based "C enriched'' ceramics where certain Si atoms are substituted by C atoms. We studied five different systems with different fraction of "C'' enrichments, namely 10%, 20%, 30%, 40% and 50%. We hypothesize that if "Si'' atoms from SiC are randomly substituted by "C'' atoms, then the bond lengths in the vicinities of the newly formed "C-C'' bonds (in place of "Si-C'' bonds) will be shortened but the overall crystal structure may not change significantly because both "C-C'' and "Si-C'' bonds are sp(3) type. After equilibrating all types of enriched systems as well as the control SiC system, we studied their equilibrium densities, free energy profiles and internal morphologies as a function of "C'' enrichment amount. The energy profiles suggest that all "C'' systems should be thermodynamically viable because total configuration energies for all systems were minimized and remained stable over a long period of time. The densities of different "C'' enriched systems drop from 3.25 gm/cm(3) to 3.05 gm/cm(3) for "C'' enrichments up to 20%. For higher than 20% "C'' enrichments, densities then increase monotonically. Since C-C bond length is shorter than Si-C bond, in principle, the densities of "C'' enriched systems should have been increased with the increase of "C'' enrichments. The opposite trend in densities up to 20% enrichment suggests additional microstructural change due to C enrichment. We explore the microstructures by measuring the average coordination number and radial distribution functions of different systems. Both these studies confirm that the newly designed materials have local microstructure change. Visual inspections of the atomistic snapshots of all systems suggest that overall crystal structures of the new systems remain fairly unchanged. (C) 2014 Elsevier B. V. All rights reserved.
引用
收藏
页码:354 / 359
页数:6
相关论文
共 50 条
  • [21] From precursor atoms towards hetero-phases: Strain-dynamics induced carbon-rich Si1-xCx phases
    Masri, P.
    Moreaud, N.
    Calas, J.
    Averous, M.
    Materials Science Forum, 1998, 264-268 (pt 1): : 315 - 318
  • [22] From precursor atoms towards hetero-phases:: Strain-dynamics induced carbon-rich Si1-xCx phases
    Masri, P
    Moreaud, N
    Calas, J
    Averous, M
    SILICON CARBIDE, III-NITRIDES AND RELATED MATERIALS, PTS 1 AND 2, 1998, 264-2 : 315 - 318
  • [23] A SIMPLE MOLECULAR-ORBITAL CALCULATION OF ELECTRON-SPIN-RESONANCE G-VALUES FOR AMORPHOUS SI1-XCX, SI1-XGEX AND GE1-XCX
    ISHII, N
    KUMEDA, M
    SHIMIZU, T
    SOLID STATE COMMUNICATIONS, 1982, 41 (02) : 143 - 146
  • [24] Molecular dynamics simulations of the atomic structure of a-Si1-xCx
    Ivashchenko, VI
    Shevchenko, VI
    Ivashchenko, LA
    Rusakov, GV
    EURO CERAMICS VII, PT 1-3, 2002, 206-2 : 739 - 742
  • [25] Surface morphology study and electrical properties of Si1-xCx on Si grown by low pressure chemical vapor deposition
    He, L
    Shi, ZQ
    Jiang, N
    Han, P
    Zheng, YD
    THIN SOLID FILMS, 1998, 318 (1-2) : 15 - 17
  • [26] Characterization of amorphous carbon rich Si1-xCx thin films obtained using high energy hydrocarbon ion beams on Si
    Huck, H
    Halac, EB
    Oviedo, C
    Zampieri, G
    Pregliasco, RG
    Alonso, EV
    Reinoso, ME
    de Benyacar, MAR
    APPLIED SURFACE SCIENCE, 1999, 141 (1-2) : 141 - 147
  • [27] RP-CVD Growth of High Carbon Content Si1-xCx Epilayers Using Disilane and Trimethylsilane Precursors
    Myronov, M.
    Rhead, S. D.
    Colston, G.
    Leadley, D. R.
    2014 7TH INTERNATIONAL SILICON-GERMANIUM TECHNOLOGY AND DEVICE MEETING (ISTDM), 2014, : 69 - 70
  • [28] Tailoring the composition of self-assembled Si1-xCx quantum dots:: simulation of plasma/ion-related controls
    Rider, A. E.
    Ostrikov, K.
    Levchenko, I.
    NANOTECHNOLOGY, 2008, 19 (35)
  • [29] Carbon redistribution in nanometric Si1-xCx layers upon ion beam synthesis of SiC by C implantation into SIMOX(111)
    dos Reis, R. M. S.
    Maltez, R. L.
    Boudinov, H.
    JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2010, 43 (39)
  • [30] Computational design, structure refinement and molecular dynamics simulation of novel engineered serratiopeptidase analogs
    Rouhani, Maryam
    Valizadeh, Vahideh
    Cohan, Reza Ahangari
    Norouzian, Dariush
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 37 (16): : 4171 - 4180