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首页> 外文期刊>Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing >A molecular dynamics study on the role of localised lattice distortions in the formation of Ni-Zr metallic glasses
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A molecular dynamics study on the role of localised lattice distortions in the formation of Ni-Zr metallic glasses

机译：分子动力学研究局部晶格畸变在Ni-Zr金属玻璃形成中的作用

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摘要

The formation of Ni-Zr binary metallic glasses resulting from the introduction of localised crystalline lattice distortions is investigated by means of constant-temperature, constant-pressure molecular dynamics simulations. Substitutional solid solutions of various composition were created by inserting substitutional atoms into a pure lattice. The insertion of Zr atoms into the regular Ni lattice determined its volume expansion, while the insertion of Ni atoms into the Zr lattice induced a volume contraction. Local lattice distortions are associated with substitutional atoms due to the size mismatch between Ni and Zr. The radial distribution functions, the rms atomic displacement and the static order parameter are used to characterise the response of the system to the insertion of substitutional atoms. The gradual loss of crystalline long-range order is accompanied by a large elastic softening. It appears that the static order parameter represents the fundamental quantity to characterise the elastic behaviour of both Ni- and Zr-based solid solutions.
机译：通过恒温恒压分子动力学模拟研究了由于引入局部晶格畸变而导致的Ni-Zr二元金属玻璃的形成。通过将取代原子插入纯晶格中来创建各种组成的替代固溶体。 Zr原子插入规则的Ni晶格决定了其体积膨胀，而Ni原子插入Zr晶格引起了体积收缩。由于Ni和Zr之间的尺寸不匹配，局部晶格畸变与取代原子相关。径向分布函数，均方根原子位移和静态阶数参数用于表征系统对取代原子插入的响应。晶体远距离有序的逐渐消失伴随着大的弹性软化。看来，静态有序参数代表了表征Ni和Zr基固溶体的弹性行为的基本量。

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