川添, 良幸
Overview
Works:  4 works in 20 publications in 1 language and 512 library holdings 

Roles:  Other, Author 
Publication Timeline
.
Most widely held works by
良幸 川添
Computational materials science : from ab initio to Monte Carlo methods by
K Ohno(
Book
)
17 editions published between 1999 and 2018 in English and held by 497 WorldCat member libraries worldwide
This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed by solving a manybody Schroedinger equation with Coulomb forces. For the exchangecorrelation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tightbinding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Readers can gain sufficient knowledge to begin theoretical studies in modern materials research
17 editions published between 1999 and 2018 in English and held by 497 WorldCat member libraries worldwide
This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed by solving a manybody Schroedinger equation with Coulomb forces. For the exchangecorrelation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tightbinding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Readers can gain sufficient knowledge to begin theoretical studies in modern materials research
Introduction to computational materials science : from ab initio to Monte Carlo methods by
K Ohno(
Book
)
1 edition published in 1999 in English and held by 13 WorldCat member libraries worldwide
1 edition published in 1999 in English and held by 13 WorldCat member libraries worldwide
A theory of quantum melting and its application to the Wigner solid by
K Esfarjani(
)
1 edition published in 1991 in English and held by 1 WorldCat member library worldwide
1 edition published in 1991 in English and held by 1 WorldCat member library worldwide
Insights into exfoliation possibility of MAX phases to MXenes1(
)
1 edition published in 2018 in English and held by 1 WorldCat member library worldwide
Abstract : Chemical exfoliation of MAX phases into twodimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. Abstract : Chemical exfoliation of MAX phases into twodimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX phases are promising candidates for successful exfoliation into 2D MXenes, we perform extensive electronic structure and phonon calculations, and determine the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases. Our results show a clear correlation between the force constants and the bond strengths. As the total force constant of an "A" atom contributed from the neighboring atoms is smaller, the exfoliation energy becomes smaller, thus making exfoliation easier. We propose 37 MAX phases for successful exfoliation into 2D Ti2 C, Ti3 C2, Ti4 C3, Ti5 C4, Ti2 N, Zr2 C, Hf2 C, V2 C, V3 C2, V4 C3, Nb2 C, Nb5 C4, Ta2 C, Ta5 C4, Cr2 C, Cr2 N, and Mo2 C MXenes. In addition, we explore the effect of charge injection on MAX phases. We find that the injected charges, both electrons and holes, are mainly received by the transition metals. This is due to the electronic property of MAX phases that the states near the Fermi energy are mainly dominated by d orbitals of the transition metals. For negatively charged MAX phases, the electrons injected cause swelling of the structure and elongation of the bond distances along the c axis, which hence weakens the binding. For positively charged MAX phases, on the other hand, the bonds become shorter and stronger. Therefore, we predict that the electron injection by electrochemistry or gating techniques can significantly facilitate the exfoliation possibility of MAX phases to 2D MXenes
1 edition published in 2018 in English and held by 1 WorldCat member library worldwide
Abstract : Chemical exfoliation of MAX phases into twodimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. Abstract : Chemical exfoliation of MAX phases into twodimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX phases are promising candidates for successful exfoliation into 2D MXenes, we perform extensive electronic structure and phonon calculations, and determine the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases. Our results show a clear correlation between the force constants and the bond strengths. As the total force constant of an "A" atom contributed from the neighboring atoms is smaller, the exfoliation energy becomes smaller, thus making exfoliation easier. We propose 37 MAX phases for successful exfoliation into 2D Ti2 C, Ti3 C2, Ti4 C3, Ti5 C4, Ti2 N, Zr2 C, Hf2 C, V2 C, V3 C2, V4 C3, Nb2 C, Nb5 C4, Ta2 C, Ta5 C4, Cr2 C, Cr2 N, and Mo2 C MXenes. In addition, we explore the effect of charge injection on MAX phases. We find that the injected charges, both electrons and holes, are mainly received by the transition metals. This is due to the electronic property of MAX phases that the states near the Fermi energy are mainly dominated by d orbitals of the transition metals. For negatively charged MAX phases, the electrons injected cause swelling of the structure and elongation of the bond distances along the c axis, which hence weakens the binding. For positively charged MAX phases, on the other hand, the bonds become shorter and stronger. Therefore, we predict that the electron injection by electrochemistry or gating techniques can significantly facilitate the exfoliation possibility of MAX phases to 2D MXenes
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Alternative Names
Esfarjani, K.
Esfarjani, K. 1964
Esfarjani, Keivan 1964
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