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Title: Towards High-Fidelity InGaN Interatomic Potentials.


Abstract not provided.

; ; ; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
Report Number(s):
DOE Contract Number:
Resource Type:
Resource Relation:
Conference: Proposed for presentation at the 2015 Compound Semiconductor Week the 42nd International Symposium on Compound Semiconductors and the 27th International Conference on Indium Phosphide held June 28 - July 2, 2015 in Santa Barba, CA.
Country of Publication:
United States

Citation Formats

Zhou, Xiaowang, Jones, Reese E., Lee, Stephen R., Koleske, Daniel, Crawford, Mary H., and Lu, Ping. Towards High-Fidelity InGaN Interatomic Potentials.. United States: N. p., 2015. Web.
Zhou, Xiaowang, Jones, Reese E., Lee, Stephen R., Koleske, Daniel, Crawford, Mary H., & Lu, Ping. Towards High-Fidelity InGaN Interatomic Potentials.. United States.
Zhou, Xiaowang, Jones, Reese E., Lee, Stephen R., Koleske, Daniel, Crawford, Mary H., and Lu, Ping. 2015. "Towards High-Fidelity InGaN Interatomic Potentials.". United States. doi:.
title = {Towards High-Fidelity InGaN Interatomic Potentials.},
author = {Zhou, Xiaowang and Jones, Reese E. and Lee, Stephen R. and Koleske, Daniel and Crawford, Mary H. and Lu, Ping},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2015,
month = 2

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  • It has recently become possible for the first time to calculate ab initio two-ion and three-ion interatomic potentials in d-electron transition metals. The nature of these potentials for the 3d series metals is discussed. In the case of copper, where three-ion contributions may be neglected, application is made to the ion-thermal component of the equation of state and to the calculation of melting on the shock Hugoniot. 13 refs., 3 figs.
  • Abstract not provided.
  • For bulk transition metals, a first-principles generalized pseudopotential theory (GPT) of interatomic potentials has been developed in which the cohesive-energy functional takes form of a volume term plus sums over widely transferable two-, three-, and four-ion potentials. The GPT has been further extended to surfaces by making an internal transformation of this functional to an embedded-atom-like format in which the embedding function is identified as the bulk volume term and the atomic volume is replaced by an average electron density. Applications of the bulk and surface GPT to the calculation of structural, vacancy-formation, and surface energies in Cu and Mo,more » and to the investigation of surface relaxation and reconstruction in Mo are discussed. 26 refs., 2 figs., 4 tabs.« less
  • Molecular dynamics simulations have been performed to study thermal expansions of Ni-rich (fcc structure) Ni/Cr alloys (which serve as the basis for practical superalloy systems). This has been done using ab initio interatomic potentials with no experimental input. The coefficient of thermal expansion (CTE) as a function of temperature has been calculated. By admixing Re and Me atoms into fee Ni and the fee alloy system Ni/Cr, additive effects on the thermal expansion have been predicted. While addition of Cr lowers the CTE of Ni, and moderate addition of Mo lowers the CTE of Ni over a wide temperature range,more » moderate addition of Re raises the CTE of both Ni and Ni/Cr alloys over a significant temperature range. An explanation for the contrasting effect of additive Re on the CTE, based on a one-dimensional atomic chain model, is that the trade-off, between atomic volume effects increasing the CTE over that of pure Ni and pair-potential effects (exemplified by the Grueneisen parameter) decreasing the CTE from that of pure nickel, changes for Re compared to Cr and Mo.« less