• Masao Doyama

      Articles written in Bulletin of Materials Science

    • Computer simulation of deformation and fracture of small crystals by molecular dynamics method

      Masao Doyama

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      Body-centred cubic iron whiskers having [100] and [110] axes were pulled in a molecular dynamics simulation using a supercomputer. The upper yield stress close to the theoretical strength was found. Above the upper yield stress, phase transformation was observed; at the same time the stress was greatly reduced. A new possible mechanism of twinning is proposed. The whiskers were pulled until they had broken into two pieces. Copper small crystals with and without a notch were sheared. It was observed that the edge dislocations were created at the surface and moved through and escaped from the crystals. Copper small single crystals with a notch were pulled. A half-dislocation was created near the tip of the notch. Sharp yield stress was observed. In medium deformation dislocations on different slip planes were created. Due to the cutting of dislocations the tensile stress increased.

    • Computer simulation of surface diffusion of copper, silver and gold

      Masao Doyama

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      The binding energies to copper, silver and gold (111) surfaces of self-atom clusters have been calculated. The activation energies of motion of these ad-atom clusters, vacancies and divacancies on copper, silver and gold (111) surface, and of the conversion of ad-atom clusters on (111) and (100) have been calculated by use ofn-body embedded atom potentials and molecular dynamics.

    • Creation and motion of dislocations and fracture in metal and silicon crystals

      Masao Doyama

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      By making a step on one surface ($$\left( {11\bar 2} \right)$$) of a rectangular small paralellepiped copper crystal, dislocations could be created by the molecular dynamic method. The dislocation created was not a complete edge dislocation but a pair of Heidenreich-Shockley partial dislocations. Each time a dislocation was created, the stress on the surface was released. Small copper crystals having a notch were pulled (until fracture), compressed and buckled by use of the molecular dynamic method. An embedded atom potential was used to represent the interaction between atoms. Dislocations were created near the tip of the notch. A very sharp yield stress was observed.

      The results of high speed deformations of pure silicon small crystals using the molecular dynamics are presented. The results suggest that plastic deformation may be possible for the silicon with a high speed deformation even at room temperature. Another small size single crystal, the same size and the same surfaces, was compressed using molecular dynamic method. The surfaces are {110}, {112} and {111}. The compressed direction was [111]. It was found that silicon crystals are possible to be compressed with a high speed deformation. This may suggest that silicon may be plastically deformed with high speed deformation.

    • Foreword

      Masao Doyama P Rama Rao

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    • Crystal growth study using combination of molecular dynamics and Monte Carlo methods

      Masao Doyama

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      Molecular dynamics method although provides details of energies of the system as a function of time, is not suited to simulate the processes involving activation processes. Therefore, we attempted to combine the molecular dynamics and Monte Carlo methods. Using molecular dynamics, the energies of the system were calculated which were subsequently combined with Monte Carlo method using random numbers, epitaxial growth of (111) plane of copper, silver, and gold. While surface adsorption and surface diffusion for copper, silver, and gold were simulated by use of molecular dynamics method, the relation between the growth rate of thin films and the packing density of atoms were obtained using Monte Carlo simulation. Thus, by combining the results of the molecular dynamics method and the Monte Carlo method the growth process of thin films at elevated temperatures were obtained, which is too tedious to be calculated by molecular dynamics alone.

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      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
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      Posted on July 25, 2019

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