• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.160.2-160.2
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• 2014

Recently silicon has attracted intense interest as a promising anode material of lithium-ion batteries due to its extremely high capacity of 4200 mA/g (for Li4.2Si) that is much higher than 372 mAh/g (for LiC6) of graphite. However, it seriously suffers from large volume change (even up to 300%) of the electrode upon lithiation, leading to its pulverization or mechanical failure during lithiation/delithiation processes and the rapid capacity fading. To overcome this problem, Si nanowires have been considered. Use of such Si nanowires provides their facile relaxation during lithiation/delithiation without mechanical breaking. To design better Si electrodes, a study to unveil atomic-scale mechanisms involving the volume expansion and the phase transformation upon lithiation is critical. In order to investigate the lithiation mechanism in Si nanowires, we have developed a reactive force field (ReaxFF) for Si-Li systems based on density functional theory calculations. The ReaxFF method provides a highly transferable simulation method for atomistic scale simulation on chemical reactions at the nanosecond and nanometer scale. Molecular dynamics (MD) simulations with the ReaxFF reproduces well experimental anisotropic volume expansion of Si nanowires during lithiation and diffusion behaviors of lithium atoms, indicating that it would be definitely helpful to investigate lithiation mechanism of Si electrodes and then design new Si electrodes.

• 한국전기화학회:학술대회논문집
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• 한국전기화학회 2002년도 추계총회 및 학술발표회
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• pp.3-4
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• 2002

• 한국전산구조공학회논문집
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• 제32권5호
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• pp.297-304
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• 2019

본 논문에서는 접착영역 모델을 이용하여 2상 리튬이온 충전 시 실리콘 음극 전극의 균열진전 해석을 수행하였다. 리튬화 실리콘은 결정질 실리콘에 비해 부피가 약 3배 이상 크므로 리튬이온 충전 시 외각의 리튬화 실리콘에 매우 큰 압축력이 작용하여 압축항복이 발생한다. 리튬이온 충전 시 외각의 리튬화 실리콘은 압축항복 후에 내부의 결정질 실리콘이 리튬화 실리콘으로 상 변이하면서 발생하는 부피 팽창으로 인해 인장력이 작용한다. 이러한 인장력으로 인해 발생하는 균열진전을 접착영역 모델을 이용하여 모사하였다. 사용한 접착영역 모델은 PPR 포텐셜 기반 접착영역 모델로 하나의 포텐셜을 사용하여 복합모드에 대해서도 에너지 소산에 일관성을 지니고 있다. 유한요소 수치해석 모델로 2상 리튬이온 충전 시 모서리 균열진전을 모사한 결과가 실제 실험결과와 일치함을 확인하였고, 균열 팁에서의 최대 인장응력의 각도를 분석하여 실제 실험처럼 균열진전 방향이 회전할 것을 예측할 수 있었다.

• E2M - 전기 전자와 첨단 소재
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• 제2권2호
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• pp.103-108
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• 1989

새로운 전도성물질 중간체 합성기술의 기초연구의 일환으로 N, N-dialkylbenzamide를 ether 용액에서 lithiation 및 carboxylation시킨 결과, 저온 (-78.deg.~-20.deg.), 짧은 반응 시간에서는 방향족 고리 Ortho-위치에 carboxylation이 일어났고 상대적 고온 (0.deg.이상)에서는 아미드의 카보닐에 치환된 ketone이 얻어졌다. 이는 온도 조건에 따라 두 반응이 상호 경쟁적으로 진행되기 때문이라고 사료된다.

• Bulletin of the Korean Chemical Society
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• 제19권11호
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• pp.1253-1256
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• 1998

• 한국전기전자재료학회논문지
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• 제32권1호
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• pp.78-85
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• 2019

The effect of various lithium sources such as LiCl, LiOH, and Li-metal on the microstructure and electrochemical properties of granulated $SiO_x$ powders were investigated. Various lithium sources were metallurgically added for a passive pre-lithiation of $SiO_x$ to improve its low initial coulombic efficiency. In spite of using the same amount of Li in various sources, as well as the same process conditions, different lithium silicates were obtained. Moreover, irreversible phases were formed without reduction of $SiO_x$, which might be from additional oxygen incorporation during the process. Accordingly, there were no noticeable electrochemical enhancements. Nevertheless, the $Li_4SiO_4$ phase changes the initial electrochemical reaction, and consequently the relationship between the microstructure and electrochemical properties of metallurgically pre-lithiated $SiO_x$ could provide a guideline for the optimization of the performance of lithium ion batteries.

• 한국표면공학회지
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• 제51권1호
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• pp.47-53
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• 2018

Sn-based lithium-ion batteries have low cost and high theoretical specific capacity. However, one of major problem is the capacity fading caused by volume expansion during lithiation/delithiation. In this study, 3-dimensional foam structure of Cu-Sn alloy is prepared by co-electrodeposition including large free space to accommodate the volume expansion of Sn. The Cu-Sn foam structure exhibits highly porous and numerous small grains. The result of EDX mapping and XPS spectrum analysis confirm that Cu-Sn foam consists of $SnO_2$ with a small quantity of CuO. The Cu-Sn foam structure electrode shows high reversible redox peaks in cyclic voltammograms. The galvanostatic cell cycling performances show that Cu-Sn foam electrode has high specific capacity of 687 mAh/g at a current rate of 50 mA/g. Through SEM observation after the charge/discharge processes, the morphology of Cu-Sn foam structure is mostly maintained despite large volume expansion during the repeated lithiation/delithiation reactions.

• 한국세라믹학회지
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• 제48권5호
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• pp.379-383
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• 2011

This paper presents the synthesis of one-dimensional spinel $LiMn_2O_4$ nanostructures using a facile and scalable two-step process. $LiMn_2O_4$ nanorods with average diameter of 100 nm and length of 1.5 ${\mu}m$ have been prepared by solid-state lithiation of hydrothermally synthesized ${\beta}$-$MnO_2$ nanorods. $LiMn_2O_4$ nanowires with diameter of 10 nm and length of several micrometers have been fabricated via solid-state lithiation of ${\beta}$-$MnO_2$ nanowires. The precursors have been lithiated with LiOH and reaction temperature and pressure have been controlled. The complete structural transformation to cubic phase and the maintenance of 1-D nanostructure morphology have been evaluated by XRD, SEM, and TEM analysis. The size distribution of the spinel $LiMn_2O_4$ nanorods/wires has been similar to the $MnO_2$ precursors. By control of reaction pressure, cubic 1-D spinel $LiMn_2O_4$ nanostructures have been fabricated from tetragonal $MnO_2$ precursors even below $500^{\circ}C$.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.110-110
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• 2011

The nanomechanical properties of fully lithiated and unlithiated silicon nanowire deposited on silicon substrate have been studied with atomic force microscopy. Silicon nanowires were synthesized using the vapor-liquid-solid process on stainless steel substrates using Au catalyst. Fully lithiated silicon nanowires were obtained by using the electrochemical method, followed by drop-casting on the silicon substrate. The roughness, derived from a line profile of the surface measured in contact mode atomic force microscopy, has a smaller value for lithiated silicon nanowire and a higher value for unlithiated silicon nanowire. Force spectroscopy was utilitzed to study the influence of lithiation on the tip-surface adhesion force. Lithiated silicon nanowire revealed a smaller value than that of the Si nanowire substrate by a factor of two, while the adhesion force of the silicon nanowire is similar to that of the silicon substrate. The Young's modulus obtained from the force-distance curve, also shows that the unlithiated silicon nanowire has a relatively higher value than lithiated silicon nanowire due to the elastically soft amorphous structures. The frictional forces acting on the tip sliding on the surface of lithiated and unlithiated silicon nanowire were obtained within the range of 0.5-4.0 Hz and 0.01-200 nN for velocity and load dependency, respectively. We explain the trend of adhesion and modulus in light of the materials properties of silicon and lithiated silicon. The results suggest a useful method for chemical identification of the lithiated region during the charging and discharging process.

• Journal of Electrochemical Science and Technology
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• 제2권1호
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• pp.45-50
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• 2011

A series of expanded graphites is prepared from graphite oxide by changing the heat-treatment temperature, and their lithiation/de-lithiation mechanism and rate performance are examined. A featureless sloping profile is observed in their charge-discharge voltage and dilatometry profiles, which is contrasted by the stepwise plateau-like profiles observed with the pristine graphite. With an increase in the heat-treatment temperature from $250^{\circ}C$ to $850^{\circ}C$, the interlayer distance becomes smaller whereas the electric conductivity becomes larger, both of which are resulted from a removal of foreign atoms (mainly oxygen) from the interlayer gaps. The expanded graphite that is prepared by a heat-treatment at $450^{\circ}C$ delivers the best rate performance, which seems to be a trade-off between the $Li^+$ ion diffusivity that is affected by the interlayer distance and electrical conductivity.