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Lobzenko, I.; Tsuru, Tomohito
no journal, ,
In the atomistic modeling of mechanical properties of materials, machine-learning potentials (MLPs) based on ANNs, trained on large datasets obtained from first-principles calculations, found their place in reproducing the potential energy surface of new complicated materials. For materials such as multi-component alloys (MCA), reliable atomistic modeling is only possible by utilizing the fitting power of ANNs. However to achieve high accuracy and robustness of interatomic potentials built with ANNs, not only a large dataset is needed, but also the architecture of the network and the training process should be curated for each material. In the present study we model the mechanical properties by using newly built MLPs of a set of base-centered cubic (BCC) materials, such as MCAs based on MoNbTaVW and ZrNbTaTiHf alloys. As one of the of results, the modeling of dislocation movement with MLPs in MoNbTa is discussed. The unusual (112) slip plane, which is different from the usual 110 slip plane in single BCC metals, was found.
Ito, Tatsuya; Ogawa, Yuhei*; Gong, W.; Kawasaki, Takuro; Okada, Kazuho*; Shibata, Akinobu*; Harjo, S.
no journal, ,
Kubo, Atsushi; Kawai, Emi*; Umeno, Yoshitaka*
no journal, ,
Lobzenko, I.; Shiihara, Yoshinori*; Iwashita, Takuya*
no journal, ,
Mechanical properties of metallic glasses (MG) have long been a research topic of high interest. In studies of MGs as supercooled liquids, Monte Carlo simulations is a helpful technique for overcoming the problems of structural ordering and relaxation times increase. In the present work, we apply the swap Monte Carlo (MC) algorithm to study the effect of stability on the mechanical properties of Cu50%Zr50% system in the classical molecular dynamics simulations with the so-called EAM interatomic potentials. The swap MC conducted for a range of temperatures above the glass transition yields bulk glass structures with different stability. We study the effects of the stability of these structures on their mechanical properties by conducting the athermal quasistatic shear calculations. Macroscopic stress strain curves and microscopic characteristics of each atom are examined.
Gong, W.; Gholizadeh, R.*; Harjo, S.; Kawasaki, Takuro; Aizawa, Kazuya; Tsuji, Nobuhiro*
no journal, ,