DOI: 10.1002/sia.2373. Density functional theory meets statistical physics: from the atomistic to the mesoscopic properties of alloys

Density functional theory meets statistical physics: from the atomistic to the mesoscopic properties of alloys

10.1002/sia.2373

Crossref journal-article

Wiley

Surface and Interface Analysis (311)

Abstract

AbstractToday, calculations based on density functional theory (DFT) allow us to study a number of metal alloy properties, as e.g. formation enthalpies, or electronic and elastic properties of intermetallic compounds. However, such so‐called (ab initio) calculations can only be applied as long as the alloy structure requires only small unit cells for the crystallographic description. This limitation can be overcome by combining DFT calculations with the so‐called Cluster Expansion (CE) methods and Monte‐Carlo (MC) simulations. The concept will be applied to study two characteristic type of interfaces, namely, the boundary between solid solution and precipitate as well as the alloy's surface. Copyright © 2006 John Wiley & Sons, Ltd.

Bibliography

MÃ¼ller, S. (2006). Density functional theory meets statistical physics: from the atomistic to the mesoscopic properties of alloys. Surface and Interface Analysis, 38(7), 1158â1163. Portico.

Authors 1

Stefan Müller (first)

References 35 Referenced 12

10.1016/0001-6160(86)90133-1
10.1007/BFb0017927
10.1088/0305-4608/6/11/005
10.1103/PhysRevB.40.11215
10.1016/S0927-0256(99)00005-1
10.1016/S0927-0256(99)00003-8
10.1016/0378-4371(84)90096-7
10.1088/0965-0393/10/2/303
10.1103/PhysRev.136.B864
10.1103/PhysRev.140.A1133
10.1103/PhysRevLett.45.566
10.1103/PhysRevB.23.5048
10.1103/PhysRevB.45.13244
10.1103/PhysRevB.54.11169
10.1016/0927-0256(96)00008-0
10.1103/PhysRevB.46.12587
10.1103/PhysRevB.27.5169
10.1038/nmat1374
{'key': 'e_1_2_1_20_2', 'first-page': '35', 'volume': '1', 'author': 'Varney Ch', 'year': '2004', 'journal-title': 'TMS Letters'} / TMS Letters by Varney Ch (2004)
WieckhorstO MüllerS to be published.
10.1088/0953-8984/15/34/201
10.1103/PhysRevB.51.67
10.1103/PhysRevLett.87.236102
{'key': 'e_1_2_1_25_2', 'volume-title': "Pearson's Handbook of Crystallographic Data", 'author': 'Villars P', 'year': '1991'} / Pearson's Handbook of Crystallographic Data by Villars P (1991)
10.1016/S0081-1947(08)60568-8
10.1126/science.277.5330.1221
10.1002/crat.2170211023
10.1002/pssa.2210790115
10.1209/epl/i2001-00377-0
10.1103/PhysRevB.60.16448
10.1016/0001-6160(62)90114-1
{'key': 'e_1_2_1_33_2', 'volume-title': 'Theory of Structural Transformations in Solids', 'author': 'Khachaturyan AG', 'year': '1983'} / Theory of Structural Transformations in Solids by Khachaturyan AG (1983)
10.1016/S0166-9834(00)80023-8
10.1016/S0039-6028(99)00880-8
10.1016/S0039-6028(98)00800-0

Dates

Type	When
Created	19 years, 3 months ago (May 22, 2006, 11:28 a.m.)
Deposited	1 year, 9 months ago (Nov. 15, 2023, 7:16 a.m.)
Indexed	1 year ago (Aug. 22, 2024, 1:51 a.m.)
Issued	19 years, 3 months ago (May 22, 2006)
Published	19 years, 3 months ago (May 22, 2006)
Published Online	19 years, 3 months ago (May 22, 2006)
Published Print	19 years, 1 month ago (July 1, 2006)

Funders 0

None

BibTeX

@article{M_ller_2006, title={Density functional theory meets statistical physics: from the atomistic to the mesoscopic properties of alloys}, volume={38}, ISSN={1096-9918}, url={http://dx.doi.org/10.1002/sia.2373}, DOI={10.1002/sia.2373}, number={7}, journal={Surface and Interface Analysis}, publisher={Wiley}, author={Müller, Stefan}, year={2006}, month=may, pages={1158–1163} }

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