Kinetics and Energetics of Interfacial Mixing in Co-Cu system

Slides:

Advertisements

Similar presentations

Water Molecules on Carbon Surfaces George Darling Surface Science Research Centre Department of Chemistry The University of Liverpool.

Advertisements

Origin of Thickness Dependent Spin Reorientation Transition of B2 Type FeCo Alloy Films Dongyoo Kim Applied Materials Physics, Department of Materials.

Stress-Induced Wrinkling in Thin Films Rui Huang Center for Mechanics of Solids, Structures and Materials Department of Aerospace Engineering and Engineering.

PHYS466 Project Kyoungmin Min, Namjung Kim and Ravi Bhadauria.

Topics Couple creep with wrinkling cracking diffusion What came first, chicken or egg? Chicken is egg’s way to make more eggs. Systems dynamics.

Molecular dynamics modeling of thermal and mechanical properties Alejandro Strachan School of Materials Engineering Purdue University

An ab-initio Study of the Growth and the Field Emission of CNTs : Nitrogen Effect Hyo-Shin Ahn §, Tae-Young Kim §, Seungwu Han †, Doh-Yeon Kim § and Kwang-Ryeol.

Molecular Dynamics Simulations of Radiation Damage in Amorphous Silica: Effects of Hyperthermal Atomic Oxygen Vanessa Oklejas Space Materials Laboratory.

Ivan Janeček, Daniel Hrivňák, and René Kalus Department of Physics, University of Ostrava, Ostrava, Czech Republic Supported by the Grant Agency of the.

CMSELCMSEL Hanyang Univ. Differences in Thin Film Growth Morphologies of Co-Al Binary Systems using Molecular Dynamics Simulation : In cases of Co on Co(001),

of Diamond-like Carbon Thin Film

Alloy Formation at the Co-Al Interface for Thin Co Films Deposited on Al(001) and Al(110) Surfaces at Room Temperature* N.R. Shivaparan, M.A. Teter, and.

Epitaxial Overlayers vs Alloy Formation at Aluminum- Transition Metal Interfaces Richard J. Smith Physics Department Montana State University Bozeman MT.

Alloy Formation at the Epitaxial Interface for Ag Films Deposited on Al(001) and Al(110) Surfaces at Room Temperature* N.R. Shivaparan, M.A. Teter, and.

Applications of MeV Ion Channeling and Backscattering to the Study of Metal/Metal Epitaxial Growth Richard J. Smith Physics Department Montana State University.

NWAPS-May Evolution of Ni-Al interface alloy for Ni deposited on Al surfaces at room temperature R. J. Smith and V. Shutthanandan* Physics Department,

CMP Seminar MSU 10/18/ What makes Surface Science “surface” science ? R. J. Smith Physics Department, Montana State Univ. Work supported by NSF.

7th Sino-Korean Symp June Evolution of Ni-Al interface alloy for Ni deposited on Al surfaces at room temperature R. J. Smith Physics Department,

Carbon Dioxide Clusters and Copper Complexes Formed in Argon Matrices Michael E. Goodrich & David T. Moore Chemistry Department, Lehigh University Bethlehem.

Acknowledgements Prof. GuoLiang Chen; Prof. Hywel A Davies; Prof. Peter K Liaw; Prof. George Smith; Prof. Zhaoping Lu; XueFei Wang; YunJun Zhou; FangJun.

 Recent studies show that a single Ti atom coated on a single-walled nanotube (SWNT) and C 60 fullerene could bind up to four hydrogen molecules [1-2].

Atomistic Simulations Ju Li, Libor Kovarik. 8 nm Mishin, Acta Mater. 52 (2004) 1451 Ardell & Ozolins, Nature Mater. 4 (2005) 309.

Density Functional Theory HΨ = EΨ Density Functional Theory HΨ = EΨ E-V curve E 0 V 0 B B’ E-V curve E 0 V 0 B B’ International Travel What we do Why computational?

ChE 452 Lecture 24 Reactions As Collisions 1. According To Collision Theory 2 (Equation 7.10)

Molecular Dynamic Simulation of Atomic Scale Intermixing in Co-Al Thin Multilayer Sang-Pil Kim *, Seung-Cheol Lee and Kwang-Ryeol Lee Future Technology.

Energetics and Structural Evolution of Ag Nanoclusters Rouholla Alizadegan (TAM) Weijie Huang (MSE) MSE 485 Atomic Scale Simulation.

Organic Molecules on Insulating Surfaces Investigated by NC-AFM June 10 th, 2006 ETH Zurich, Switzerland Enrico Gnecco NCCR Nanoscale Science University.

A Kinetic Monte Carlo Study Of Ordering in a Binary Alloy Group 3: Tim Drews (ChE) Dan Finkenstadt (Physics) Xuemin Gu (MSE) CSE 373/MatSE 385/Physics.

Atomic Scale Understanding of the Surface Intermixing during Thin Metal Film Growth 김상필 1,2, 이승철 1, 정용재 2, 이규환 1, 이광렬 1 1 한국과학기술연구원, 계산과학센터 2 한양대학교, 재료공학부.

Atomic Scale Computational Simulation for Nano-materials and Devices: A New Research Tool for Nanotechnology Kwang-Ryeol Lee Future Technology Research.

Discovery of extended carbon dioxide carbonates Choong-Shik Yoo, Washington State University, DMR Project Goal: Investigate new states and novel.

Byeong-Joo Lee cmse.postech.ac.kr Semi-Empirical Atomistic Simulations in Materials Science and Engineering Byeong-Joo Lee Pohang University of Science.

First-principles Investigations on Vacancy of Ge in Strained Condition Jung-Hae Choi, Seung-Cheol Lee, and Kwang-Ryeol Lee Computational Science Center.

Study of Pentacene clustering MAE 715 Project Report By: Krishna Iyengar.

Comparison of Si/SiO x Potentials for Oxidation Behaviors on Si Sang-Pil Kim, Sae-Jin Kim and Kwang-Ryeol Lee Computational Science Center Korea Institute.

First-principles Study on Intrinsic Defects of Ge in Strained Condition Jung-Hae Choi, Seung-Cheol Lee, and Kwang-Ryeol Lee Computational Science Center.

The Ohio State University

계산과학을 통한 나노재료의 이해 김상필 *, 안효신 †, 이승협 *, 이승철, 한승우 ‡, 이규환, 이광렬 한국과학기술연구원, 미래기술연구본부 * 한양대학교, 세라믹스 공학과 † 서울대학교, 재료공학부 ‡ 이화여자대학교, 물리학과 한국진공학회 할술발표회,

First Principles Calculation of the Field Emission of Nitrogen/Boron Doped Carbon Nanotubes Hyo-Shin Ahn §, Seungwu Han †, Kwang-Ryeol Lee, Do Yeon Kim.

Meta-stable Sites in Amorphous Carbon Generated by Rapid Quenching of Liquid Diamond Seung-Hyeob Lee, Seung-Cheol Lee, Kwang-Ryeol Lee, Kyu-Hwan Lee, and.

The International Conference On Metallurgical Coatings And Thin Films ICMCTF 2005 CMSELCMSEL Hanyang Univ. Co/CoAl/Co Trilayer Fabrication Using Spontaneous.

Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms During Ion Bombardment on Pd(001) Surface Sang-Pil Kim and Kwang-Ryeol Lee Computational.

Byeong-Joo Lee cmse.postech.ac.kr Byeong-Joo Lee POSTECH - MSE Interfaces & Microstructure.

Molecular dynamics study of the lifetime of nanobubbles on the substrate Division of Physics and Astronomy, Graduate School of Science, Kyoto University.

분자동역학을 이용한 금속표면의 Kinetic Roughening 현상에 대한 재 증착 효과 연구 Sang-Pil Kim 1,2, Kwang-Ryeol Lee 1, Jae-Sung Kim 3 and Yong-Chae Chung 2 1.Computational Science.

1 ADC 2003 Nano Ni dot Effect on the structure of tetrahedral amorphous carbon films Churl Seung Lee, Tae Young Kim, Kwang-Ryeol Lee, Ki Hyun Yoon* Future.

Korea Institute of Science and Technology Seung-Hyeob Lee, Churl-Seung Lee, Seung-Cheol Lee, Kyu-Hwan Lee, and Kwang-Ryeol Lee Future Technology Research.

CMSELCMSEL Hanyang Univ. 자성재료 박막의 증착 거동에 대한 분자동역학연구 김상필, 이승철 *, 이광렬 *, 정용재 한양대학교 세라믹공학과, *KIST 미래기술연구본부 제 23 회 한국진공학회 학술발표회.

Phase Field Microelasticity (PFM) theory and model is developed for most general problem of elasticity of arbitrary anisotropic, structurally and elastically.

11/8/ Damage Profiles of Low-Energy Ion Bombardment: Application to Ion Milling SFR Workshop November 8, 2000 Dave Humbird, David Graves Berkeley,

Effects of twin boundaries on crystal growth

ENGR-45_Lec-18_DisLoc-Strength-2.ppt 1 Bruce Mayer, PE Engineering-45: Materials of Engineering Bruce Mayer, PE Registered Electrical.

Jin-Won Chung *+, Kwang-Ryeol Lee *, Dae-Hong Ko +, Kwang Yong Eun * * Thin Film Technology Research Center, Korea Institute of Science and Technology.

Thermal annealing effect of tetrahedral amorphous carbon films deposited by filtered vacuum arc Youngkwang Lee *†,Tae-Young Kim*†, Kyu Hwan Oh†, Kwang-Ryeol.

Effects of twin boundaries on crystal growth

Sang-Pil Kim1,2, Kwang-Ryeol Lee1, Jae-Sung Kim3 and Yong-Chae Chung2

Jung-Hae Choi, Hyo-Shin Ahn, Seung-Cheol Lee & Kwang-Ryeol Lee

Phase Diagrams for Surface Alloys

Molecular Dynamics Study on Deposition Behaviors of Au Nanocluster on Substrates of Different Orientation S.-C. Leea, K.-R. Leea, K.-H. Leea, J.-G. Leea,

Criteria of Atomic Intermixing during Thin Film Growth

PP-25 Rearrangement Effect of Surface Atoms on the Alternation of Patterning Regime: Incident Energy Effect of Ar Haeri Kim1,2, Sang-Pil Kim1, and Kwang-Ryeol.

Characterization of Mechanical Properties of Diamond-like Carbon Films by Using Residual Compressive Stress Sung-Jin Cho, Jin-Won Chung, Myoung-Woon.

Atomic Scale Intermixing during Thin Film Deposition

Tae-Young Kim*, Seung-Hyup Lee, Churl Seung Lee,

분자동역학 모사를 통한 비정질 탄소 필름의 원자구조 해석 : RDF를 중심으로

S15-O-13 10~14, Sep., 2006 Jeju, Korea IUMRS-ICA-2006

2005 열역학 심포지엄 Experimental Evidence for Asymmetric Interfacial Mixing of Co-Al system 김상필1,2, 이승철1, 이광렬1, 정용재2 1. 한국과학기술연구원 미래기술연구본부 2. 한양대학교 세라믹공학과 박재영,

Growth Behavior of Co on Al(001) substrate

Co-Al 시스템의 비대칭적 혼합거동에 관한 이론 및 실험적 고찰

Sang-Pil Kim and Kwang-Ryeol Lee Computational Science Center

Presentation transcript:

Kinetics and Energetics of Interfacial Mixing in Co-Cu system KIMM 상변태 열역학 분과 통합 심포지움 Kinetics and Energetics of Interfacial Mixing in Co-Cu system Seung-Suk Yoo3, Sang-Pil Kim1,2, Seung-Cheol Lee1, Kwang-Ryeol Lee1 and Yong-Chae Chung2 1. Future Technology Research Division, KIST 2. Department of Ceramic Engineering, Hanyang University 3. School of Materials Science & Engineering, Seoul National University

Motivation Interfacial Mixing for binary system Miscible system? Immiscible system?  Co-Al, Co-Ti, Ni-Al, Fe-Al …  Co-Cu, Fe-Cu, Fe-Ag, Fe-Au… Surface energy difference or Strain energy difference (lattice mismatch) Co-Al system : large surface energy difference (Δγ = 60 %) large lattice mismatch (Δa0 = 14 %) Co-Cu system : Δγ = 28.5 %, Δa0 = 1.8 %

Surface alloy formation for Co-Al * N.R. Shivaparan, Surf. Sci. 476 152 (2001) Co on Al (001)* 4ML Co on Al(001) Low Activation Barrier In spite of room temp. (300K) and very low incident energy of adatom(0.1eV), spontaneous surface alloy was formed.  Local acceleration Co/Al(001)

Intermixing of immiscible system C. Zimmermann et al., PRB 64, 085419 (2001). D.A. Stewart et al., PRB 68, 014433 (2003). After annealing at 750K ~ 1000K  Burrowed Co nanoparticle on Cu(001) surface  Interfacial mixing effects

Computational Procedure (001) Substrate 300K Initial Temperature 300K Constant Temperature Fix Position y[010] x[100] z[001] 1024 Substrate Atoms, 300K Step Time : 1.0 fs Case I : Co/Cu (001) Case II : Cu/fcc-Co(001) Incident Energy : 0.1eV, 1.0eV, 3.0eV, 5.0eV XMD 2.5.32 code : MD program  http://www.ims.uconn.edu/centers/simul

EAM Potential for Co-Cu system* Expt. Calc. a0 (Å) 2.507 2.5107 3.615 Ecoh (eV) 4.386 4.408 3.513 3.538 B (Gpa) 180 182.3 140 137.5 γ100 (J/m2) N/A 2.789 2.166 1.987 γ110 3.051 2.237 γ111 2.591 1.953 1.903 γ1000 2.775 2.879 γ-1010 3.035 3.042 γ11-20 3.791 3.350 * X. W. Zhou et al., Acta. Mater., 49, 4005 (2001).

Results for low incident energy 0.1eV Co on Cu (001) 0.1eV Cu on Co (001) Top View 128 atoms 384 atoms 128 atoms 384 atoms Side View  Mixing Ratio : 1.56%  Mixing Ratio : 0.0 %

» Results for 5.0 eV Co on Cu (001) Cu on Co (001) Top View Side View 128 atoms 384 atoms 128 atoms 384 atoms Side View »  Mixing Ratio : 21.1%  Mixing Ratio : 0.78 %

Related Factors for Mixing Analysis Related Factors for Mixing Kinetic Factor Calculate activation barrier on an interfacial mixing Energetic Factor Check the system energy evolutions

Local Acceleration Phenomena* Co on Cu(001) Cu on Co(001) 2.63 eV 2.89 eV Local Acceleration Contour (001) Surface * S. –P. Kim et al., J. Korean Phys. Soc., 44, 18 (2004).

Atomic Behaviors Mixed mechanism Side view Top view Unmixed mechanism

Kinetic Energy Evolutions  K.E. of each atoms around incident atom Mixed case Unmixed case Bottom Absorption NO Bottom Absorption Induced Collision Bump Up Mixing 1 1 4 2 4 2 3 3

Exchange Barrier of Intermixing Mechanism Co on Cu(001) Cu on Co(001) 0.553 eV 1.21 eV Total Energy Changing : - 0.476 eV  Mixing can be happened! Total Energy Changing : + 0.419 eV  Mixing is very difficult!

9 Cu Atoms forced Mixing on Co(001) Cont. 16 Co Atoms Mixed on Cu(001) 9 Cu Atoms forced Mixing on Co(001) Energy Increase Energy Barrier Energy Barrier Energy Reduction Energy Barrier for Mixing in Cu/Co(001) is 2.5 times higher than Co/Cu(001) Effective Induced Collision happened Only in Co/Cu(001) Kinetically Mixing can be happened in Co/Cu(001) Kinetically Mixing hardly be happened in Cu/Co(001)

Summary Through the molecular dynamics approach, quantitative analysis in detail for atomic mixing behaviors were investigated. In spite of immiscible system, interfacial mixing of Co on Cu(001) can be observed. Intermixing barrier of Cu on Co(001) is much higher than that of Co on Cu. 1.21 eV >> 0.553 eV In the case of Co on Cu is energetically stable (-0.476 eV), but Cu on Co is unstable. (+0.419 eV)