Guest Lecture at Auburn U: Using Social Media to Build Your Brand
Lecture 2. Model Build-up 2
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Transcript of Lecture 2. Model Build-up 2
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Lecture 2. Model Build-up 2
Outline of today’s lecture
• Re-organize the lab… (pairing)• Review some articles…• Overlay/Superimpose two silica…• Import more crystals using Materials
Studio…• Search ICSD if necessary…• Learn about coordinates…• Build CNT using Materials Studio…• Learn about surfaces…• Make some surfaces…• Move to Room #310 & Do It Yourself!
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Client PC’s in MMMSE Rm 310 (1-6: from right to left)
• mmmse-cl-1: Kim,KS + Kim,TS
• mmmse-cl-2: Cho,JY + Yoo,SK
• mmmse-cl-3: Lee,JM + Jung,SJ
• mmmse-cl-4: Sung,DJ + Lee,CB
• mmmse-cl-5: Kim,MS + Nam,SH
• mmmse-cl-6: Choi,HJ
• mmmse-cl-*: Yoo,HN + Nam,SY
Lab Pairing Plan (still tentative)
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Lab/Project: E-mail responses so far. 1
• 임의로 정해주셨던 Al2O3, C60, HfO2 등등은 저의 연구와 너무 잘 들어맞는 내용…
• 관심분야는 Si Quantum wire 입니다 . SiO2 나 Si 쪽의 예를 들어주시면 감사…
• 제가 하고 있는 연구는 ReRAM (Resistance chagne Random Access Memory)… Pt/Nb:STO (Perovskyte) 계면에서 Schottky barrier 의 변화에 의해 On 과 Off state 를 만든다는 Modeling 에 대해 연구하고 있습니다 .
• 관심있는 분야는 Silicon 과 HfO2 와 같은 고유전율의 절연막이 접촉했을 때 발생하는 interfacial defect 나 charge trap 등의 reliability 분야와 , poly gate 가 아닌 금속전극을 사용하면서 고유전율 절연막과의 계면에서 발생하는 oxygen vacancy와 이를 제거할 수 있는 annealing 방법 등을 연구하는 metal gate 분야입니다… MOSCAP 구조의 형태로 Si – HfO2 – metal gate (TaN, Ru…) 접촉 시 발생하는 분자간 interaction 이나 그로 인해 발생하는 defect 등에 대해 다뤄주시면 감사…
• 저는 1D Mg2Ni alloy 를 template 를 방법을 이용해 50 nm 수준의 rod, tube를 만들어 수소저장체로서 성능향상을 관찰할 계획입니다 . CNT 에 대한 접근도 괜찮을 것 같습니다 . 수소저장물질의 지지체로 활용하는 쪽도 시도하는 중이기 때문입니다 .
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Lab/Project: E-mail responses so far. 2
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C-planeC-plane NonpolarNonpolar SemipolarSemipolar
CrystalloCrystallo
-graphy-graphy
Miiller IndexMiiller Index (0001) plane(0001) plane {11-20} plane{11-20} plane {11-22} plane{11-22} plane
C-axisC-axisorientationorientation
SubstrateSubstrate
Polar Polar templatetemplate
SubstrateSubstrate
Polar Polar templatetemplate
SubstrateSubstrate
Polar Polar templatetemplate
제가 관심있는 분야는 서로 다른 제가 관심있는 분야는 서로 다른 Miller IndexMiller Index 를 가지는 를 가지는 GaNGaN 룰 성장시켜 그에 따른 특성변화를 룰 성장시켜 그에 따른 특성변화를 관찰하는 것입니다관찰하는 것입니다 ..
GaNGaN 이 가지는 많은 이 가지는 많은 Miller IndexMiller Index 중에서 크게 위의 그림과 같이 세가지로 분류할 수 있습니다중에서 크게 위의 그림과 같이 세가지로 분류할 수 있습니다 ..
Miller IndexMiller Index 가 변화하면 그 안의 가 변화하면 그 안의 Ga atom Ga atom 과 과 N atom N atom 간의 배열이 변화하게 되는데간의 배열이 변화하게 되는데어떤 면으로 성장 시켰을때 어떤 면으로 성장 시켰을때 applicationapplication 을 위하여 가장 안정하고 고효율을 가질 수 있는지 을 위하여 가장 안정하고 고효율을 가질 수 있는지 ModelingModeling 을 통하여 공부해보고 싶습니다을 통하여 공부해보고 싶습니다 ..
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Import Crystals / Search Databases
• Metal Si (diamond), Pt/Au/Ni (fcc), Ru (hcp)
• Metal alloy Mg2Ni (and Pt3M)
• Oxide SiO2, HfO2, Al2O3, ZnO
• Perovskite SrTiO3
• Nitride GaN, TaN (and SiN)
• CNT & C60
• Organic: Polymer or Self-assembled monolayer [thiol, …]
& their surfaces, interfaces, composites, defects, rods, tubes, …
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Silica (SiO2) Overlay/Superimpose
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Materials Studio Q&A
• Polyhedron representation? Yes. (e.g.) BaTiO3, LaMnO3, SrMnO3
• Octahedral/tetrahedral interstitial site representation?It seems No.
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Step 1 : Identify the intercepts on the x- , y- and z- axes. Intercepts: a,, Step 2 : Specify the intercepts in fractional coordinates. Fractional intercepts: 1,, Step 3 : Take the reciprocals of the fractional intercepts. Reciprocals: 1,0,0
Miller Index (Uniquely identifies planes or surfaces)Practive with a simple cubic crystal
Coordinates are converted to fractional coordinates by dividing by the respective cell-dimension. (Example) A point (x,y,z) in a unit cell of dimensions a x b x c has fractional coordinates of (x/a, y/b, z/c).
(100)
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(110)(111)
(211)
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fcc unit cell (100) face
fcc unit cell (110) face
fcc unit cell (111) face
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bcc unit cell (100) face
bcc unit cell (110) face
hcp unit cell (0001) face
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High Miller Index surfaces: most likely terraces + steps
fcc(775)
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fcc unit cell (100) face
fcc unit cell (111) face
O(1-fold) O(1-fold)B(2-fold) B(2-fold)
Fcc H(3-fold)
Hcp H(3-fold)
H(4-fold)
hcp unit cell (0001) face