期刊
SCIENCE ADVANCES
卷 2, 期 12, 页码 -出版社
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/sciadv.1601796
关键词
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资金
- NSF Designing Materials to Revolutionize and Engineer our Future [DMR 1534264]
- Center for Scientific Computing at the California NanoSystems Institute
- NSF [CNS-0960316]
- MRSEC Program of the NSF [DMR-1121053]
- Materials Research Laboratory (MRL): NSF Materials Research Science and Engineering Center (MRSEC) [DMR-1121053]
It has long been known that solute segregation at crystalline defects can have profound effects on material properties. Nevertheless, quantifying the extent of solute segregation at nanoscale defects has proven challenging due to experimental limitations. A combined experimental and first-principles approach has been used to study solute segregation at extended intermetallic phases ranging from 4 to 35 atomic layers in thickness. Chemical mapping by both atom probe tomography and high-resolution scanning transmission electron microscopy demonstrates a markedly different composition for the 4-atomic-layer-thick phase, where segregation has occurred, compared to the approximately 35-atomic-layer-thick bulk phase of the same crystal structure. First-principles predictions of bulk free energies in conjunction with direct atomistic simulations of the intermetallic structure and chemistry demonstrate the breakdown of bulk thermodynamics at nanometer dimensions and highlight the importance of symmetry breaking due to the proximity of interfaces in determining equilibrium properties.
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