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Similar articles for PubMed (Select 23478447)

1.

Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress.

Bhattacharya SK, Tanaka S, Shiihara Y, Kohyama M.

J Phys Condens Matter. 2013 Apr 3;25(13):135004. doi: 10.1088/0953-8984/25/13/135004. Epub 2013 Mar 11.

PMID:
23478447
2.

Si segregation at Fe grain boundaries analyzed by ab initio local energy and local stress.

Bhattacharya SK, Kohyama M, Tanaka S, Shiihara Y.

J Phys Condens Matter. 2014 Sep 3;26(35):355005. doi: 10.1088/0953-8984/26/35/355005. Epub 2014 Jul 31.

PMID:
25077891
3.

Ab initio local energy and local stress: application to tilt and twist grain boundaries in Cu and Al.

Wang H, Kohyama M, Tanaka S, Shiihara Y.

J Phys Condens Matter. 2013 Jul 31;25(30):305006. doi: 10.1088/0953-8984/25/30/305006. Epub 2013 Jul 9.

PMID:
23835349
4.

Effect of iron additions on intergranular cohesion in chromium.

Ossowski T, Wachowicz E, Kiejna A.

J Phys Condens Matter. 2009 Dec 2;21(48):485002. doi: 10.1088/0953-8984/21/48/485002. Epub 2009 Oct 30.

PMID:
21832509
5.

The shear response of copper bicrystals with Σ11 symmetric and asymmetric tilt grain boundaries by molecular dynamics simulation.

Zhang L, Lu C, Tieu K, Zhao X, Pei L.

Nanoscale. 2015 Apr 28;7(16):7224-33. doi: 10.1039/c4nr07496c.

PMID:
25811909
6.
7.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
8.

Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys.

Alexandrov V, Sushko ML, Schreiber DK, Bruemmer SM, Rosso KM.

J Phys Chem Lett. 2015 May 7;6(9):1618-23. doi: 10.1021/acs.jpclett.5b00177. Epub 2015 Apr 15.

PMID:
26263324
9.

Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms.

Zhang L, Sob M, Wu Z, Zhang Y, Lu GH.

J Phys Condens Matter. 2014 Feb 26;26(8):086002. doi: 10.1088/0953-8984/26/8/086002. Epub 2014 Feb 6.

PMID:
24501204
10.

Geometric and electronic structure and magnetic properties of Fe-Au nanoalloys: insights from ab initio calculations.

Hong S, Rahman TS.

Phys Chem Chem Phys. 2015 Mar 30. [Epub ahead of print]

PMID:
25821143
11.

Structure and stability of He and He-vacancy clusters at a Σ5(310)/[001] grain boundary in bcc Fe from first-principles.

Zhang L, Zhang Y, Lu GH.

J Phys Condens Matter. 2013 Mar 6;25(9):095001. doi: 10.1088/0953-8984/25/9/095001. Epub 2013 Jan 11.

PMID:
23306176
12.
13.

Energy ordering of grain boundaries in Cr2O3: insights from theory.

Van Der Geest AG, Islam MM, Couvant T, Diawara B.

J Phys Condens Matter. 2013 Dec 4;25(48):485005.

PMID:
24201222
14.

Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO methods.

Soulairol R, Fu CC, Barreteau C.

J Phys Condens Matter. 2010 Jul 28;22(29):295502. doi: 10.1088/0953-8984/22/29/295502. Epub 2010 Jun 28.

PMID:
21399309
15.

Magnetic properties of a pair of V4 interacting clusters in a Fe matrix.

Montejano-Carrizales JM, Alvarado-Leyva PG, Sosa-Hernandez EM.

J Nanosci Nanotechnol. 2008 Dec;8(12):6593-7.

PMID:
19205246
16.

Spin-polarized structural, electronic, and magnetic properties of diluted magnetic semiconductors Cd(1-x)Mn(x)S and Cd(1-x)Mn(x)Se in zinc blende phase.

Nazir S, Ikram N, Tanveer M, Shaukat A, Saeed Y, Reshak AH.

J Phys Chem A. 2009 May 21;113(20):6022-7. doi: 10.1021/jp900698q.

PMID:
19438272
18.

Probing the structural, electronic and magnetic properties of multicenter Fe₂S₂⁰/⁻, Fe₃S₄⁰/⁻ and Fe₄S₄⁰/⁻ clusters.

Ding LP, Kuang XY, Shao P, Zhong MM.

J Mol Model. 2013 Apr;19(4):1527-36. doi: 10.1007/s00894-012-1714-7. Epub 2012 Dec 21.

PMID:
23263362
19.

Accounting for the differences in the structures and relative energies of the highly homoatomic np pi-np pi (n > or = 3)-bonded S2I4 2+, the Se-I pi-bonded Se2I4 2+, and their higher-energy isomers by AIM, MO, NBO, and VB methodologies.

Brownridge S, Crawford MJ, Du H, Harcourt RD, Knapp C, Laitinen RS, Passmore J, Rautiainen JM, Suontamo RJ, Valkonen J.

Inorg Chem. 2007 Feb 5;46(3):681-99.

PMID:
17257010
20.

Magnetism in bcc and fcc Fe with carbon and manganese.

Medvedeva NI, Van Aken D, Medvedeva JE.

J Phys Condens Matter. 2010 Aug 11;22(31):316002. doi: 10.1088/0953-8984/22/31/316002. Epub 2010 Jul 8.

PMID:
21399372
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