Journal
NANO LETTERS
Volume 15, Issue 4, Pages 2298-2303Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl504380c
Keywords
Intermediate melt; phase field approach; solid-melt-solid interface; nucleation; internal stresses
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Funding
- ONR
- NSF
- ARO
- DARPA
- NIST
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1434613] Funding Source: National Science Foundation
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The effect of elastic energy on nucleation and disappearance of a nanometer size intermediate melt (IM) region at a solidsolid (S1S2) phase interface at temperatures 120 K below the melting temperature is studied using a phase-field approach. Results are obtained for broad range of the ratios of S1S2 to solidmelt interface energies, k(E), and widths, k(delta). It is found that internal stresses only slightly promote barrierless IM nucleation but qualitatively alter the system behavior, allowing for the appearance of the IM when k(E) < 2 (thermodynamically impossible without mechanics) and elimination of what we termed the IM-free gap. Remarkably, when mechanics is included within this framework, there is a drastic (16 times for HMX energetic crystals) reduction in the activation energy of IM critical nucleus. After this inclusion, a kinetic nucleation criterion is met, and thermally activated melting occurs under conditions consistent with experiments for HMX, elucidating what had been to date mysterious behavior. Similar effects are expected to occur for other material systems where S1S2 phase transformations via IM take place, including electronic, geological, pharmaceutical, ferroelectric, colloidal, and superhard materials.
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