Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

Wang, Linxia; Lai, King C.; Huang, Li; Evans, James W.; Han, Yong

doi:10.1016/j.susc.2019.121532

Title: Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations

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Abstract

NiAl surfaces frequently serve as a platform for studying a broad range of physical and chemical phenomena including chemisorption, catalysis, oxidation, alloy growth, and surface nanostructure formation. Knowledge of precise values for low-index surface energies of NiAl, the most fundamental quantities characterizing surface thermodynamics, is often invaluable for understanding of these phenomena. In all previous analyses for NiAl(100) and NiAl(111), Ni- and Al-terminations are not distinguished, and half of the cleavage energy (or equivalently, the average of the surface energies of two differently terminated surfaces) is always identified as the “surface energy”. No values are available for individual surface energies of Ni- or Al-terminated NiAl(100) or NiAl(111) surfaces, whereas knowledge of only cleavage energy is often insufficient for analyzing surface-associated behavior. As such, in this work we perform extensive first-principles density-functional-theory (DFT) calculations for surface energies and cleavage energies of NiAl(110), NiAl(100) and NiAl(111) by considering the chemical-potential-based formulations to clarify the ambiguity in their surface energies and cleavage energies. We obtain a surface-energy phase diagram for these three low-index surfaces versus the relevant chemical potential, as well as the chemical-potential-dependent Wulff plots for NiAl crystal equilibrium shapes. We also provide the surface-relaxation information from our DFT calculations for comparisonmore » with previous experimental data.« less

Authors:

Wang, Linxia ^[1]; Lai, King C. ^[2]; Huang, Li ^[3]; Evans, James W. ^[2]; Han, Yong ^[2]

Southern Univ. of Science and Technology, Shenzhen (People's Republic of China); Naikai Univ., Tianjin, (People's Republic of China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Southern Univ. of Science and Technology, Shenzhen (People's Republic of China)

Publication Date:: Tue Nov 05 00:00:00 EST 2019

Research Org.:: Ames Lab., Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: National Natural Science Foundation of China (NSFC); Shenzhen Basic Research Fund; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF); USDOE

OSTI Identifier:: 1606247

Alternate Identifier(s):: OSTI ID: 1703304

Report Number(s):: IS-J-10,178; SUSC_2019_665
Journal ID: ISSN 0039-6028

Grant/Contract Number:: 11774142; JCYJ20170817105201098; JCYJ20170817105132549; JCYJ20180504165817769; AC02-07CH11358; AC02-05CH11231; ACI-1548562; CHE-1507223

Resource Type:: Accepted Manuscript

Journal Name:: Surface Science

Additional Journal Information:: Journal Volume: 695; Journal Issue: C; Journal ID: ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 42 ENGINEERING; NiAl (110); NiAl (100); NiAl (111); Surface energy; Cleavage energy; Surface relaxation; Surface-energy phase diagram; Wulff plots

Citation Formats


                    Wang, Linxia, Lai, King C., Huang, Li, Evans, James W., and Han, Yong. Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations.  United States: N. p., 2019. 
Web.  doi:10.1016/j.susc.2019.121532.

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                    Wang, Linxia, Lai, King C., Huang, Li, Evans, James W., & Han, Yong. Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations.  United States.  https://doi.org/10.1016/j.susc.2019.121532

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                    Wang, Linxia, Lai, King C., Huang, Li, Evans, James W., and Han, Yong. Tue .  
"Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations".  United States.  https://doi.org/10.1016/j.susc.2019.121532.  https://www.osti.gov/servlets/purl/1606247.

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@article{osti_1606247,

  title        = {Low-index surface energies, cleavage energies, and surface relaxations for crystalline NiAl from first-principles calculations},

  author       = {Wang, Linxia and Lai, King C. and Huang, Li and Evans, James W. and Han, Yong},

  abstractNote = {NiAl surfaces frequently serve as a platform for studying a broad range of physical and chemical phenomena including chemisorption, catalysis, oxidation, alloy growth, and surface nanostructure formation. Knowledge of precise values for low-index surface energies of NiAl, the most fundamental quantities characterizing surface thermodynamics, is often invaluable for understanding of these phenomena. In all previous analyses for NiAl(100) and NiAl(111), Ni- and Al-terminations are not distinguished, and half of the cleavage energy (or equivalently, the average of the surface energies of two differently terminated surfaces) is always identified as the “surface energy”. No values are available for individual surface energies of Ni- or Al-terminated NiAl(100) or NiAl(111) surfaces, whereas knowledge of only cleavage energy is often insufficient for analyzing surface-associated behavior. As such, in this work we perform extensive first-principles density-functional-theory (DFT) calculations for surface energies and cleavage energies of NiAl(110), NiAl(100) and NiAl(111) by considering the chemical-potential-based formulations to clarify the ambiguity in their surface energies and cleavage energies. We obtain a surface-energy phase diagram for these three low-index surfaces versus the relevant chemical potential, as well as the chemical-potential-dependent Wulff plots for NiAl crystal equilibrium shapes. We also provide the surface-relaxation information from our DFT calculations for comparison with previous experimental data.},

  doi          = {10.1016/j.susc.2019.121532},

  journal      = {Surface Science},

  number       = C,

  volume       = 695,

  place        = {United States},

  year         = {Tue Nov 05 00:00:00 EST 2019},

  month        = {Tue Nov 05 00:00:00 EST 2019}

}

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