MD modeling of defects in Fe and their interactions
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The detrimental effects of the H on the mechanical properties of the metals are known for more than a century. One of the most important degradation mechanisms is H embrittlement (HE). In this thesis, we examined a few famous proposed mechanisms in the fie ...
Molecular statics and molecular dynamics simulations are presented for the structure and glide motion of a/2(111) dislocations in a randomly-distributed model-BCC Co16.67Fe36.67Ni16.67Ti30 alloy. Core structure variations along an individual dislocation li ...
We study the mobility law of dislocations in aluminum as an important building block for the development of a multiscale method that couples an atomistic model with discrete dislocation dynamics in 3d (\eg CADD3d). Straight dislocations of arbitrary charac ...
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The performance of crystalline materials varies depending on the considered scale. To understand the size dependence of materials properties, the interaction and evolution of defects are essential. As such, the role played by dislocations is crucial for mo ...
In this work, molecular statics and molecular dynamics simulations of a/2 < 110 > dislocation behavior for a model FCC Co30Fe16.67Ni36.67Ti16.67 alloy are discussed. It is shown that the single FCC phase is elastically stable in this alloy. Local stacking ...
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Molecular dynamics simulations of dislocation/obstacle interactions are enhancing our physical understanding of plasticity. However, despite increasing computational power, the interaction between simulation cell boundaries and the long ranged fields of di ...
The line tension Gamma of a dislocation is an important and fundamental property ubiquitous to continuum scale models of metal plasticity. However, the precise value of Gamma in a given material has proven difficult to assess, with literature values encomp ...
