Crystallization processes in bicomponent thin film depositions: Towards a realistic kinetic Monte Carlo simulation

被引：3

作者：

Martinez-Martinez, D. ^{[1
]}

Herdes, C. ^{[2
]}

Vega, Lourdes F. ^{[3
,4
]}

机构：

[1] Univ Minho, Ctr Phys, Campus Azurem, P-4800058 Guimaraes, Portugal

[2] Univ Bath, Dept Chem Engn, Bath BA2 7AY, Somerset, England

[3] Khalifa Univ Sci & Technol, Gas Res Ctr, Petr Inst, POB 2533, Abu Dhabi, U Arab Emirates

[4] Khalifa Univ Sci & Technol, Chem Engn Dept, Petr Inst, POB 2533, Abu Dhabi, U Arab Emirates

来源：

SURFACE & COATINGS TECHNOLOGY | 2018年 / 343卷

关键词：

Kinetic Monte Carlo; Thin film deposition; Crystallization; Polycrystal; Nanocomposite; VAPOR-DEPOSITION; GROWTH; TEMPERATURE; COATINGS; MODELS; SI;

D O I：

10.1016/j.surfcoat.2017.11.022

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The kinetic Monte Carlo (ICMC) method is a powerful and simple tool to simulate the growth of thin films by deposition. However, one of its major drawbacks is the artificial order induced by the use of regular lattices. An algorithm that mimics the crystallization processes in bi-component thin film depositions via a novel KMC approach is presented in this work. This new algorithm, named GEM-CA (Geometrical Energy Modification Crystallization Algorithm), modifies the hopping energy barrier depending on the geometrical configuration of the atoms surrounding one particular position. The novel approach allows obtaining amorphous, crystalline and mixed structures (i.e. nanocomposites), depending solely on the synthesis parameters. In addition, we have developed a method for the analysis of deposited structures based on their degree of order. The influence of different deposition parameters such as temperature or composition is discussed in detail. GEM-CA reproduces experimentally observed trends of bicomponent film deposition.

引用

页码：38 / 48

页数：11

共 20 条

[1] Fundamental structure forming phenomena of polycrystalline films and the structure zone models [J].

Barna, PB ;

Adamik, M .

THIN SOLID FILMS, 1998, 317 (1-2) :27-33

[2] Computer simulation of metal-on-metal epitaxy [J].

Breeman, M ;

Barkema, GT ;

Langelaar, MH ;

Boerma, DO .

THIN SOLID FILMS, 1996, 272 (02) :195-207

[3] Temperature-dependent Monte Carlo simulations of thin metal film growth and percolation [J].

Bruschi, P ;

Cagnoni, P ;

Nannini, A .

PHYSICAL REVIEW B, 1997, 55 (12) :7955-7963

[4] Three-dimensional Monte Carlo Simulations of electromigration in polycrystalline thin films [J].

Bruschi, P ;

Nannini, A ;

Piotto, M .

COMPUTATIONAL MATERIALS SCIENCE, 2000, 17 (2-4) :299-304

[5] A kinetic Monte Carlo simulation of film growth by physical vapor deposition on rotating substrates [J].

Cho, J ;

Terry, SG ;

LeSar, R ;

Levi, CG .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2005, 391 (1-2) :390-401

[6] Monte Carlo simulations of film growth [J].

Landau, DP ;

Pal, S ;

Shim, Y .

COMPUTER PHYSICS COMMUNICATIONS, 1999, 121 :341-346

[7] A simple model for the growth of polycrystalline Si using the kinetic Monte Carlo simulation [J].

Levine, SW ;

Clancy, P .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2000, 8 (05) :751-762

[8] A kinetic Monte Carlo study of the growth of Si on Si(100) at varying angles of incident deposition [J].

Levine, SW ;

Engstrom, JR ;

Clancy, P .

SURFACE SCIENCE, 1998, 401 (01) :112-123

[9]

Martin J. M. Albella, 2003, LAMINAS DELGADAS REC

[10] Tailored synthesis of TiC/a-C nanocomposite tribological coatings [J].

Martínez-Martínez, D ;

López-Cartes, C ;

Justo, A ;

Fernández, A ;

Sánchez-López, JC ;

García-Luis, A ;

Brizuela, M ;

Oñate, JI .

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 2005, 23 (06) :1732-1736

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