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Title: Electrophobic interaction induced impurity clustering in metals

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Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 119; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-08 02:10:41; Journal ID: ISSN 1359-6454
Country of Publication:
United States

Citation Formats

Zhou, Hong-Bo, Wang, Jin-Long, Jiang, W., Lu, Guang-Hong, Aguiar, J. A., and Liu, Feng. Electrophobic interaction induced impurity clustering in metals. United States: N. p., 2016. Web. doi:10.1016/j.actamat.2016.08.005.
Zhou, Hong-Bo, Wang, Jin-Long, Jiang, W., Lu, Guang-Hong, Aguiar, J. A., & Liu, Feng. Electrophobic interaction induced impurity clustering in metals. United States. doi:10.1016/j.actamat.2016.08.005.
Zhou, Hong-Bo, Wang, Jin-Long, Jiang, W., Lu, Guang-Hong, Aguiar, J. A., and Liu, Feng. 2016. "Electrophobic interaction induced impurity clustering in metals". United States. doi:10.1016/j.actamat.2016.08.005.
title = {Electrophobic interaction induced impurity clustering in metals},
author = {Zhou, Hong-Bo and Wang, Jin-Long and Jiang, W. and Lu, Guang-Hong and Aguiar, J. A. and Liu, Feng},
abstractNote = {},
doi = {10.1016/j.actamat.2016.08.005},
journal = {Acta Materialia},
number = C,
volume = 119,
place = {United States},
year = 2016,
month =

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.actamat.2016.08.005

Citation Metrics:
Cited by: 4works
Citation information provided by
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  • We introduce the concept of electrophobic interaction, analogous to hydrophobic interaction, for describing the behavior of impurity atoms in a metal, a 'solvent of electrons'. We demonstrate that there exists a form of electrophobic interaction between impurities with closed electron shell structure, which governs their dissolution behavior in a metal. Using He, Be and Ar as examples, we predict by first-principles calculations that the electrophobic interaction drives He, Be or Ar to form a close-packed cluster with a clustering energy that follows a universal power-law scaling with the number of atoms (N) dissolved in a free electron gas, as wellmore » as W or Al lattice, as Ec is proportional to (N2/3-N). This new concept unifies the explanation for a series of experimental observations of close-packed inert-gas bubble formation in metals, and significantly advances our fundamental understanding and capacity to predict the solute behavior of impurities in metals, a useful contribution to be considered in future material design of metals for nuclear, metallurgical, and energy applications.« less
  • Complex multicomponent systems based on PbTe, SnTe, and GeTe are of great interest for infrared devices and high-temperature thermoelectric applications. A deeper understanding of the atomic and electronic structure of these materials is crucial for explaining, predicting, and optimizing their properties, and to suggest materials for better performance. In this work, we present our first-principles studies of the energy bands associated with various monovalent (Na, K, and Ag) and trivalent (Sb and Bi) impurities and impurity clusters in PbTe, SnTe, and GeTe using supercell models. We find that monovalent and trivalent impurity atoms tend to come close to one anothermore » and form impurity-rich clusters and the electronic structure of the host materials is strongly perturbed by the impurities. There are impurity-induced bands associated with the trivalent impurities that split off from the conduction-band bottom with large shifts towards the valence-band top. This is due to the interaction between the p states of the trivalent impurity cation and the divalent anion which tends to drive the systems towards metallicity. The introduction of monovalent impurities (in the presence of trivalent impurities) significantly reduces (in PbTe and GeTe) or slightly enhances (in SnTe) the effect of the trivalent impurities. One, therefore, can tailor the band gap and band structure near the band gap (hence transport properties) by choosing the type of impurity and its concentration or tuning the monovalent/trivalent ratio. Based on the calculated band structures, we are able to explain qualitatively the measured transport properties of the whole class of PbTe-, SnTe-, and GeTe-based bulk thermoelectrics.« less
  • Current models for ferromagnetism in diluted magnetic semiconductors, such as 'p-d exchange' or 'double-exchange', rely on the presence of partially filled gap states. We point out a new mechanism, not requiring partially filled states, in which ferromagnetic coupling arises from the occupation of previously unoccupied levels when two transition metal impurities form a close pair. We find from first-principles calculations that this mechanism explains strong ferromagnetic coupling between Co impurities in Cu{sub 2}O, and at the same time gives rise to Co clustering.