The analytic embedded-atom potential for oxygen is developed from the experimental data and the results of the first-principle. The potential is used to predict the geometries and energies of O(3), fcc, bcc, sc and diamond. The predictions are in good agreement with experimental data available and other theoretical results.
机构:
Mississippi State Univ, CAVS, Mississippi State, MS 39762 USAMississippi State Univ, CAVS, Mississippi State, MS 39762 USA
Nouranian, S.
Tschopp, M. A.
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Mississippi State Univ, CAVS, Mississippi State, MS 39762 USA
US Army Res Lab, Engil Corp, Aberdeen Proving Ground, MD 21005 USAMississippi State Univ, CAVS, Mississippi State, MS 39762 USA
Tschopp, M. A.
Gwaltney, S. R.
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Mississippi State Univ, Dept Chem, Mississippi State, MS 39762 USAMississippi State Univ, CAVS, Mississippi State, MS 39762 USA
Gwaltney, S. R.
Baskes, M. I.
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Mississippi State Univ, Dept Aerosp Engn, Mississippi State, MS 39762 USAMississippi State Univ, CAVS, Mississippi State, MS 39762 USA
Baskes, M. I.
Horstemeyer, M. F.
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Mississippi State Univ, CAVS, Mississippi State, MS 39762 USA
Mississippi State Univ, Dept Mech Engn, Mississippi State, MS 39762 USAMississippi State Univ, CAVS, Mississippi State, MS 39762 USA
机构:
Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R ChinaTsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
Shen, YX
Kong, LT
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机构:Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
Kong, LT
Gong, HR
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机构:Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
Gong, HR
Lai, WS
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机构:Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
Lai, WS
Liu, BX
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机构:Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
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Idaho Natl Lab, Idaho Falls, ID 83415 USAIdaho Natl Lab, Idaho Falls, ID 83415 USA
Beeler, Benjamin
Baskes, Michael
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Los Alamos Natl Lab, Los Alamos, NM 87545 USA
Univ Calif San Diego, San Diego, CA 92093 USA
Mississippi State Univ, Mississippi State, MS 39762 USAIdaho Natl Lab, Idaho Falls, ID 83415 USA
Baskes, Michael
Andersson, David
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Los Alamos Natl Lab, Los Alamos, NM 87545 USAIdaho Natl Lab, Idaho Falls, ID 83415 USA
Andersson, David
Cooper, Michael W. D.
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Los Alamos Natl Lab, Los Alamos, NM 87545 USAIdaho Natl Lab, Idaho Falls, ID 83415 USA
Cooper, Michael W. D.
Zhang, Yongfeng
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Idaho Natl Lab, Idaho Falls, ID 83415 USAIdaho Natl Lab, Idaho Falls, ID 83415 USA