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Lorsque leurs dimensions deviennent nanométriques, les matériaux présentent généralement des propriétés bien différentes de celles mesurées aux échelles supérieures. Ainsi, concernant les propriétés mécaniques, il est, par exemple, souvent fait état d’une résistance accrue à la déformation plastique. Toutefois, une majorité des travaux dans ce domaine concerne des systèmes à une dimension, tels que les nanofils et les nanopiliers. Nos connaissances des propriétés mécaniques d’un autre type de système ’nano’, à savoir les nanoparticules, restent actuellement limitées, ce qui est surprenant en regard de leur immense champ d’applications.Les travaux ici présentés portent sur les propriétés mécaniques de nanoparticules sphériques de matériaux métalliques de structure cubique à faces centrées (aluminium, nickel, cuivre). Ils ont été conduits à l’aide de simulations de dynamique moléculaire de compression uniaxiale.Ces dernières permettent d’analyser finement les mécanismes de plasticité à l’échelle atomique.Deux axes principaux d’étude ont été retenus : l’influence de la taille des nanoparticules et géométrie de la surface de contact dans la gamme de taille étudiée (4-80 nm) lors des premiers stades de déformation plastique. Nous montrons ainsi que cette dernière influe sur la limite d’élasticité, ainsi que sur le mode de déformation plastique, tel que le maclage. / When characteristic dimensions decrease to nanometer, materials often exhibit different properties than those measured at higher scales. So, in terms of mechanical properties,increased resistance to plastic deformation is often reported. However, most research works in this domain focused on one dimensional systems like nanowires and nanopilars. Our knowledge concerning mechanical properties for another type of ’nano’ system, nanoparticles, are in fact much more limited. This is surprising, since they can be used in immense field of applications.The work presented here deals with the mechanical properties of spherical nanoparticles of face centered cubic metallic materials (aluminium, nickel, copper). They were conducted using molecular dynamics simulations under uniaxial compression. These last ones allow to analyze finely the mechanisms of plasticity at the atomic scale. Two main areas of study were selected :the influence of nanoparticle size and the orientation of the compression axis. Our results highlight the predominant role of contact surface geometry in the size range studied (4-80 nm) during the early stages of plastic deformation. We thus show that the latter influences the yield strength, as well as the plastic deformation mode, such as smearing.

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An understanding of crack tip fields and fracture mechanisms in single crystals can help in developing better polycrystalline alloys and manufacturing processes. To this end, the effects of loading rate, material inertia and strain rate sensitivity on crack tip fields and their influence on fracture mechanisms in FCC single crystals are examined in this work by performing finite element analysis. It is shown that, in the absence of inertial effects, high loading rates elevate the stresses ahead of a crack tip and decrease the plastic strains in rate dependent single crystals. Also, it is found that the quasi-static near-tip stress field can be adequately characterized by the energy release rate J and a constraint parameter Q. Similar two-parameter characterization is possible even under dynamic loading. It is observed that if a suitable reference solution is used, the role of inertia manifests as a loss of constraint with increasing loading rate irrespective of strain rate sensitivity and lattice orientation. Thus, at very high loading rates, inertial effects oppose the role of rate sensitivity and cause a decrease in stresses near the tip. The relative influence of these two factors depends on rate sensitivity index. For a mildly rate dependent single crystal, the predicted cleavage fracture toughness remains constant up to a certain loading rate and thereafter increases sharply. On the other hand, for a strongly rate dependent single crystal, fracture toughness drops initially up to a certain loading rate beyond which it increases marginally. The loss of crack tip constraint is found to retard the ductile fracture mechanisms of void growth and coalescence. However, this is dependent on lattice orientation. In-situ experimental observation of void growth near a notch tip also shows strong orientation dependence. In addition, 3D finite element results indicate though-thickness dependence of equivalent plastic slip and hydrostatic stress leading to variations in void growth along the thickness direction of the specimens. The predicted load-displacement curves, lattice rotation, slip traces and void growth using finite element analysis are found to be in good agreement with the experimental observations. Thus, the present study has provided an understanding of the role of several factors such as constraint level, rate sensitivity, material inertia, lattice orientation and 3D effects on the mechanics of fracture of ductile single crystals.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第22278号 / 理博第4592号 / 新制||理||1659(附属図書館) / 京都大学大学院理学研究科化学専攻 / (主査)教授 北川 宏, 教授 竹腰 清乃理, 教授 吉村 一良 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

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