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Lattice softening in body-centered-cubic lithium-magnesium alloys

体心立方リチウム-マグネシウム合金における格子軟化

Winter, I. S.*; 都留 智仁  ; Chrzan, D. C.*

Winter, I. S.*; Tsuru, Tomohito; Chrzan, D. C.*

体心立方-六方晶遷移が生じる組成のリチウム-マグネシウム合金の格子軟化現象を第一原理計算によって検討した。我々の計算から、このような組成のリチウム-マグネシウム合金は体心立方相が安定となる限界の組成に近づくにつれて$$C_{11}-C_{12}$$の弾性係数の軟化を示すとともに、$$Gamma$$点と$$N$$点の音響フォノンの分岐を生じることがわかった。また、このような格子軟化は転位芯領域の増加を引き起こす。以上の性質は合金の延性向上をもたらすアプローチの一つになると考えられるとともに、ゴムメタルの機械特性を示す重要な特性であることを明らかにした。

A first-principles investigation of the influence of lattice softening on lithium-magnesium alloys near the body-centered-cubic (bcc)/hexagonal close-packed (hcp) transition composition is presented. Results show that lithium-magnesium alloys display a softening of the shear modulus $$C_{11}-C_{12}$$, and an acoustic phonon branch between the $$Gamma$$ and $$N$$ high symmetry points, as the composition approaches the stability limit for the bcc phase. This softening is accompanied by an increase in the size of the dislocation core region. Ideal tensile strength calculations predict that ordered phases of lithium-magnesium alloys are intrinsically brittle. Methods to make the alloys more ductile are discussed, and the propensity for these alloys to display gum-metal-like behavior is assessed.

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分野:Materials Science, Multidisciplinary

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