Grain boundary segregation, chemical ordering and stability of nanocrystalline alloys: Atomistic computer simulations in the Ni–W system
Atomistic computer simulations are used to investigate the equilibrium solute distribution and alloying energetics in nanocrystalline Ni–W. Composition and grain size-dependent trends in grain boundary segregation and chemical ordering behavior are evaluated and we find the equilibrium state to be s...
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| Veröffentlicht in: | Acta materialia 2007-07, Vol.55 (12), p.4221-4232 |
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| container_title | Acta materialia |
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| creator | Detor, Andrew J. Schuh, Christopher A. |
| description | Atomistic computer simulations are used to investigate the equilibrium solute distribution and alloying energetics in nanocrystalline Ni–W. Composition and grain size-dependent trends in grain boundary segregation and chemical ordering behavior are evaluated and we find the equilibrium state to be significantly influenced by the nanostructure. The energetics of alloying are assessed through computation of the segregation, formation, and grain boundary energy, and these quantities are linked to previous thermodynamic models of nanostructure stability. With comparison to experiments, we conclude that nanocrystalline Ni–W alloys are synthesized in a metastable state. These findings have important consequences for theories of nanostructure control in general and particularly for the thermal stability of nanocrystalline Ni–W. |
| doi_str_mv | 10.1016/j.actamat.2007.03.024 |
| format | Article |
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These findings have important consequences for theories of nanostructure control in general and particularly for the thermal stability of nanocrystalline Ni–W.</description><subject>Alloying</subject><subject>Alloys</subject><subject>Applied sciences</subject><subject>Binary systems</subject><subject>Chemical ordering</subject><subject>Computer simulation</subject><subject>Exact sciences and technology</subject><subject>Grain boundary energy</subject><subject>Grain boundary segregation</subject><subject>Metals. Metallurgy</subject><subject>Nanocrystalline</subject><subject>Nanocrystals</subject><subject>Nanostructure</subject><subject>Nanostructure stability</subject><subject>Nickel</subject><subject>Order disorder</subject><issn>1359-6454</issn><issn>1873-2453</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNqFkcFu1DAURSMEEqXlE5C8AbEg6bMdJzEbVFW0VKropoil5TgvU48Se7CdSrPrulv-kC-phxmJXVk9yzr3XfveonhHoaJAm9N1pU3Ss04VA2gr4BWw-kVxRLuWl6wW_GU-cyHLphb16-JNjGsAytoajorHy6CtI71f3KDDlkRcBVzpZL37RMwdztboifgwYLBuRbQbSEy6t5NNW-JH4rTzJmzz3TRZhyQPv42fyVnys43JGmL8vFkSBhLtvEx_N0eSLdMdku_2z8PvnyRmPc4nxatRTxHfHuZx8ePi6-35t_L65vLq_Oy6NHUjU9lqrWHAHhjU_diazoxdPwIbusa0ou8M5yAb1qOogUrRMhS8HUAyyg0XOZLj4sN-7yb4XwvGpPJLDU6TduiXqJiUkuakMvjxWZBCx6iUgouMij1qgo8x4Kg2wc450AypXUlqrQ4lqV1JCrjKJWXd-4OFjjnoMWhnbPwn7rr852bHfdlzmIO5txhUNBadwcEGNEkN3v7H6QnEuq4A</recordid><startdate>20070701</startdate><enddate>20070701</enddate><creator>Detor, Andrew J.</creator><creator>Schuh, Christopher A.</creator><general>Elsevier Ltd</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20070701</creationdate><title>Grain boundary segregation, chemical ordering and stability of nanocrystalline alloys: Atomistic computer simulations in the Ni–W system</title><author>Detor, Andrew J. ; Schuh, Christopher A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c469t-7aaa0deb0204bf7c8cf8bf02d86c75b8c330962be54019572e537d09213c35873</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Alloying</topic><topic>Alloys</topic><topic>Applied sciences</topic><topic>Binary systems</topic><topic>Chemical ordering</topic><topic>Computer simulation</topic><topic>Exact sciences and technology</topic><topic>Grain boundary energy</topic><topic>Grain boundary segregation</topic><topic>Metals. 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| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Alloying Alloys Applied sciences Binary systems Chemical ordering Computer simulation Exact sciences and technology Grain boundary energy Grain boundary segregation Metals. Metallurgy Nanocrystalline Nanocrystals Nanostructure Nanostructure stability Nickel Order disorder |
| title | Grain boundary segregation, chemical ordering and stability of nanocrystalline alloys: Atomistic computer simulations in the Ni–W system |
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