元素钛的双晶界结构相变
Twin-Boundary Structural Phase Transitions in Elemental Titanium
摘要：
晶体材料中的孪晶在许多转变和变形过程中起着重要作用，其中相关孪晶界（TB）的结构、能量和动力学性质可以强烈地影响潜在机制。虽然这些性质在常见情况下得到很好的表征，但是TB可以显示具有不同性质的多种络合物以及它们之间的相变的可能性尚未被广泛探索，即使这种现象在一些更一般的晶界中建立。我们报告的实验结果表明，{11-24} TB在钛显示厚的界面区域与晶体结构不同的散装。第一性原理计算确定，该复合物与钛的亚稳多晶型相关联，并且表现出与压缩应变下的固态润湿转变和张力下的一级结构转变一致的行为。这些发现证明了元素金属中丰富的TB络合行为，对机械行为和相变途径具有重要意义。
英文摘要：
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin boundaries (TBs). While these properties are well characterized in common cases, the possibility that TBs can display multiple complexions with distinct properties, and phase transitions between them, has not been widely explored, even though such phenomena are established in a few more general grain boundaries. We report experimental findings that {11-24} TBs in titanium display a thick interfacial region with crystalline structure distinct from the bulk. First-principles calculations establish that this complexion is linked to a metastable polymorph of titanium, and exhibits behavior consistent with a solid-state wetting transition with compressive strain, and a first-order structural transition under tension. The findings document rich TB complexion behavior in an elemental metal, with important implications for mechanical behavior and phase-transformation pathways.
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