• 제목/요약/키워드: molecular dynamics

검색결과 1,098건 처리시간 0.026초

레오로지 소재의 고상입자 거동 예측을 위한 결정립 동력학 해석 (Analysis of Grain Size Controlled Rheology Materials Dynamics for Prediction of Solid Particles Behavior)

  • 김현일;강충길
    • 한국정밀공학회:학술대회논문집
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    • 한국정밀공학회 2005년도 춘계학술대회 논문집
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    • pp.1337-1340
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    • 2005

  • A rheology casting technology has some advantages compared with conventional forming processes such as die casting, squeeze casting and hot/cold forming. The liquid segregation is important on mechanical properties of materials using rheology casting. In this study, so, molecular dynamics simulations were performed for the control of liquid segregation. Because the dynamics of fluid flow about nano-scaled materials is completely different from continuum, molecular dynamics simulations were used. The behavior of particles was far from the truth according to boundary conditions in simple flow. But various movement of particles appear at two or more molecular simulations.

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나노스케일 재료 변형 거동을 위한 새로운 멀티스케일 접근법 (A New Approach of Multi-Scale Simulation for Investigating Nano-Scale Material Deformation Behavior)

  • 박준영
    • 한국기계가공학회지
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    • 제8권1호
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    • pp.43-47
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    • 2009

  • Recently, an approach for nano-scale material deformation has been developed that couples the atomistic and continuum approaches using Finite Element Method (FEM) and Molecular Dynamics (MD). However, this approach still has problems to connect two approaches because of the difference of basic assumptions, continuum and atomistic modeling. To solve this problem, an alternative way is developed that connects the QuasiMolecular Dynamics (QMD) and molecular dynamics. In this paper, we suggest the way to make and validate the MD-QMD coupled model.

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분자수준 시뮬레이션을 이용한 응력확대계수 및 전위이동에 관한 연구 (A Study on Stress Intensity Factors and Dislocation Emission via Molecular Dynamics)

  • 최덕기;김지운
    • 대한기계학회논문집A
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    • 제24권4호
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    • pp.830-838
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    • 2000

  • The paper addresses an application of molecular dynamics technique for fracture mechanics. Molecular dynamics simulation is an atomistic approach, while typical numerical methods such as finite element methods are macroscopic. Using the potential functions, which express the energy of a molecular system, a virtual specimen with molecules is set up and the trajectory of every molecule can be calculated by Newton's equation of motion. Several three-dimensional models with various types of cracks are considered. The stress intensity factors, the sizes of plastic zone as well as the dislocation emission are sought to be compared with the analytical solutions, which result in good agreement.

  • https://doi.org/10.22634/KSME-A.2000.24.4.830 인용 PDF

연마패드 압력에 따른 연마입자 이동속도 변화의 분자동역학적 시뮬레이션 연구 (Molecular Dynamics Simulations Study on Abrasive's Speed Change Under Pad Compression)

  • 이규영;이준하;김태은
    • 한국전기전자재료학회논문지
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    • 제25권7호
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    • pp.569-573
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    • 2012

  • We investigated the speed change of the diamond spherical abrasive during the substrate surface polishing under the pad compression by using classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. As the compressive pressure increased, the indented depth of the diamond abrasive increased and then, the speed of the diamond abrasive along the direction of the pad moving was decreased. Molecular simulation result such as the abrasive speed decreasing due to the pad pressure increasing gave important information for the chemical mechanical polishing including the mechanical removal rate with both the pad speed and the pad compressive pressure.

  • https://doi.org/10.4313/JKEM.2012.25.7.569 인용 PDF KSCI