Ab initio molecular dynamics simulation of liquid ${\mathrm{Al}}_{x}{\mathrm{Ge}}_{1\ensuremath{-}x}$ alloys

Ab initio molecular dynamics simulation of liquid ${Al}_{x} {Ge}_{1 - x}$ alloys

Songyou Wang, C. Z. Wang, Feng-Chuan Chuang, James R. Morris, and K. M. Ho

Phys. Rev. B 70, 224205 – Published 14 December 2004

Abstract

First-principles molecular dynamics simulations are carried out to study the structural, dynamical, and electronic properties of liquid ${Al}_{x} {Ge}_{1 - x}$ with 0.0, 0.2, 0.4, 0.6, 0.8, and 1.0 of aluminum concentration. The concentration dependence of static structure factors, pair correlation functions, diffusion constants, and electronic density-of-states at temperature of 1250 K are investigated. The structural properties obtained from the simulations are in good agreement with neutron scattering experimental results.

2 More

Received 29 May 2004

DOI:https://doi.org/10.1103/PhysRevB.70.224205

Authors & Affiliations

Songyou Wang^1,2, C. Z. Wang¹, Feng-Chuan Chuang¹, James R. Morris³, and K. M. Ho¹

¹Ames Laboratory, U.S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA
²Department of Optical Science and Engineering, State Key Laboratory of Advanced Photonic Materials and Devices, Fudan University, Shanghai 200433, People’s Republic of China
³Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6115, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Issue

Vol. 70, Iss. 22 — 1 December 2004

Reuse & Permissions

Access Options

Author publication services for translation and copyediting assistance advertisement

Physical Review B

covering condensed matter and materials physics

Ab initio molecular dynamics simulation of liquid ${Al}_{x} {Ge}_{1 - x}$ alloys

Songyou Wang, C. Z. Wang, Feng-Chuan Chuang, James R. Morris, and K. M. Ho

Phys. Rev. B 70, 224205 – Published 14 December 2004

Abstract

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Physical Review B

covering condensed matter and materials physics

Ab initio molecular dynamics simulation of liquid AlxGe1−x alloys

Songyou Wang, C. Z. Wang, Feng-Chuan Chuang, James R. Morris, and K. M. Ho

Phys. Rev. B 70, 224205 – Published 14 December 2004

Abstract

Authors & Affiliations

Article Text (Subscription Required)

References (Subscription Required)

Issue

Access Options

Authorization Required

Other Options

Download & Share

Images

Figure 1

Figure 2

Figure 3

Figure 4

Figure 5

Figure 6

Figure 7

Figure 8

Figure 9

Log In

Search

Article Lookup

Paste a citation or DOI

Enter a citation

Ab initio molecular dynamics simulation of liquid ${Al}_{x} {Ge}_{1 - x}$ alloys