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Size-dependent mechanics of silicon 〈001〉 nanowires
이병찬(Byeongchan Lee) 대한기계학회 2008 대한기계학회 춘추학술대회 Vol.2008 No.5
Mechanical properties, from general considerations, are understood with local electronic structures: the strong binding of silicon due to the covalent nature of bonding, surface stresses and the corresponding surface lattice constants are typical examples. A better understanding of nanomechanics, therefore, entails the detailed understanding of electronic structures. In this talk, I will present the recent first principles density functional theory calculations of the mechanical properties of silicon 〈001〉 nanowires including the Young's modulus and residual stress, and discuss the relationship between the local electronic structure and nanomechanics. The role of the underlying electronic structures is portrayed with qualitative and quantitative approaches including the bond order.
이병찬(Byeongchan Lee) 대한기계학회 2009 大韓機械學會論文集A Vol.33 No.8
Mechanical properties of〈001〉silicon nanowires are presented. In particular, predictions from the calculations based on different length scales, first principles calculations, atomistic calculations, and continuum nanomechanical theory, are compared for〈001〉silicon nanowires. There are several elements that determine the mechanics of silicon nanowires, and the complicated balance between these elements is studied. Specifically, the role of the increasing surface effects and reduced dimensionality predicted from theories of different length scales are compared. As a prototype, a Tersoff-based empirical potential has been used to study the mechanical properties of silicon nanowires including the Young’s modulus. The results significantly deviates from the first principles predictions as the size of wire is decreased.
이병찬(Byeongchan Lee) 대한기계학회 2009 대한기계학회 춘추학술대회 Vol.2009 No.5
Mechanical properties of 〈001〉 silicon nanowires are presented. In particular, predictions from the calculations based on different length scales, first principles calculations, atomistic calculations, and continuum nanomechanical theory, are compared for 〈001〉 silicon nanowires. There are several elements that determine the mechanics of silicon nanowires, and the complicated balance between these elements is studied. Specifically, the role of the increasing surface effects and reduced dimensionality predicted from theories of different length scales are compared. As a prototype, a Tersoff-based empirical potential has been used to study the mechanical properties of silicon nanowires including the Young's modulus. The results significantly deviates from the first principles predictions as the size of wire is decreased.
경험포텐셜을 이용한 실리콘 나노와이어의 구조 모델링 및 기계적 성질 연구
김문섭(Moonseop Kim),이병찬(Byeongchan Lee) 대한기계학회 2012 대한기계학회 춘추학술대회 Vol.2012 No.5-2
Mechanical properties of <001> silicon nanowires with Wulff shape phase and (110) phase are compared. This silicon nanowires calculations based on the first principles and using empirical potential, are compared between first principles and calculations using empirical potential. Specifically, calculations focused on the hydrogen-hydrogen interaction and parameter fitting. This study calculate the mechanical properties of silicon nanowires including the Young’s modulus and elongation. The results derive from the using empirical potential as the size of wire is increased.