Simulating EXAFS patterns of shocked crystals

Andrew Higginbotham; Robert C. Albers; Timothy C. Germann; Brad Lee Holian; Kai Kadau; Peter S. Lomdahl; William J. Murphy; Bob Nagler; Justin S. Wark

doi:10.1063/1.2832945

Simulating EXAFS patterns of shocked crystals

Andrew Higginbotham^*, Robert C. Albers, Timothy C. Germann, Brad Lee Holian, Kai Kadau, Peter S. Lomdahl, William J. Murphy, Bob Nagler, Justin S. Wark

^*Corresponding author for this work

Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

Extended X-ray absorption fine structure (EXAFS) measurements on shocked polycrystalline iron have provided further evidence for the shock induced α - ε phase transition in iron. However, recent molecular dynamics investigation of this system has suggested the presence of fcc material in the shocked region. In this paper we will investigate the difficulties in simulating EXAFS signals from molecular dynamics data. We will aim to show that in the case of the shock induced α - ε transition EXAFS is insensitive to the type of close packing of the product phase.

Original language	English
Title of host publication	AIP Conference Proceedings
Pages	1243-1246
Number of pages	4
Volume	955
DOIs	https://doi.org/10.1063/1.2832945
Publication status	Published - 1 Dec 2007
Event	15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007 - Waikoloa, HI, United Kingdom Duration: 24 Jun 2007 → 29 Jun 2007

Conference

Conference	15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007
Country/Territory	United Kingdom
City	Waikoloa, HI
Period	24/06/07 → 29/06/07

Keywords

EXAFS
Iron
Molecular dynamics
Phase transition

Access to Document

10.1063/1.2832945

Cite this

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title = "Simulating EXAFS patterns of shocked crystals",

abstract = "Extended X-ray absorption fine structure (EXAFS) measurements on shocked polycrystalline iron have provided further evidence for the shock induced α - ε phase transition in iron. However, recent molecular dynamics investigation of this system has suggested the presence of fcc material in the shocked region. In this paper we will investigate the difficulties in simulating EXAFS signals from molecular dynamics data. We will aim to show that in the case of the shock induced α - ε transition EXAFS is insensitive to the type of close packing of the product phase.",

keywords = "EXAFS, Iron, Molecular dynamics, Phase transition",

author = "Andrew Higginbotham and Albers, {Robert C.} and Germann, {Timothy C.} and Holian, {Brad Lee} and Kai Kadau and Lomdahl, {Peter S.} and Murphy, {William J.} and Bob Nagler and Wark, {Justin S.}",

year = "2007",

month = dec,

day = "1",

doi = "10.1063/1.2832945",

language = "English",

isbn = "9780735404694",

volume = "955",

pages = "1243--1246",

booktitle = "AIP Conference Proceedings",

note = "15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007 ; Conference date: 24-06-2007 Through 29-06-2007",

}

Higginbotham, A, Albers, RC, Germann, TC, Holian, BL, Kadau, K, Lomdahl, PS, Murphy, WJ, Nagler, B & Wark, JS 2007, Simulating EXAFS patterns of shocked crystals. in AIP Conference Proceedings. vol. 955, pp. 1243-1246, 15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007, Waikoloa, HI, United Kingdom, 24/06/07. https://doi.org/10.1063/1.2832945

TY - GEN

T1 - Simulating EXAFS patterns of shocked crystals

AU - Higginbotham, Andrew

AU - Albers, Robert C.

AU - Germann, Timothy C.

AU - Holian, Brad Lee

AU - Kadau, Kai

AU - Lomdahl, Peter S.

AU - Murphy, William J.

AU - Nagler, Bob

AU - Wark, Justin S.

PY - 2007/12/1

Y1 - 2007/12/1

N2 - Extended X-ray absorption fine structure (EXAFS) measurements on shocked polycrystalline iron have provided further evidence for the shock induced α - ε phase transition in iron. However, recent molecular dynamics investigation of this system has suggested the presence of fcc material in the shocked region. In this paper we will investigate the difficulties in simulating EXAFS signals from molecular dynamics data. We will aim to show that in the case of the shock induced α - ε transition EXAFS is insensitive to the type of close packing of the product phase.

AB - Extended X-ray absorption fine structure (EXAFS) measurements on shocked polycrystalline iron have provided further evidence for the shock induced α - ε phase transition in iron. However, recent molecular dynamics investigation of this system has suggested the presence of fcc material in the shocked region. In this paper we will investigate the difficulties in simulating EXAFS signals from molecular dynamics data. We will aim to show that in the case of the shock induced α - ε transition EXAFS is insensitive to the type of close packing of the product phase.

KW - EXAFS

KW - Iron

KW - Molecular dynamics

KW - Phase transition

UR - http://www.scopus.com/inward/record.url?scp=71849100138&partnerID=8YFLogxK

U2 - 10.1063/1.2832945

DO - 10.1063/1.2832945

M3 - Conference contribution

AN - SCOPUS:71849100138

SN - 9780735404694

VL - 955

SP - 1243

EP - 1246

BT - AIP Conference Proceedings

T2 - 15th Biennial International Conference of the APS Topical Group on Shock Compression of Condensed Matter, SCCM 2007

Y2 - 24 June 2007 through 29 June 2007

ER -

Simulating EXAFS patterns of shocked crystals

Abstract

Conference

Keywords

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