Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive firstprinciples study
Firstprinciples calculations based on density functional theory have been used to calculate the temperaturedependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8frequency model. The m... Full description
Journal Title:  Acta Materialia 15 January 2016, Vol.103, pp.573586 
Main Author:  Zhou, BiCheng 
Other Authors:  Shang, ShunLi , Wang, Yi , Liu, ZiKui 
Format:  Electronic Article 
Language: 
English 
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ID:  ISSN: 13596454 ; EISSN: 18732453 ; DOI: 10.1016/j.actamat.2015.10.010 
Link:  https://www.sciencedirect.com/science/article/pii/S1359645415300112 
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recordid:  elsevier_sdoi_10_1016_j_actamat_2015_10_010 
title:  Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive firstprinciples study 
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ispartof:  Acta Materialia, 15 January 2016, Vol.103, pp.573586 
description:  Firstprinciples calculations based on density functional theory have been used to calculate the temperaturedependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasiharmonic Debye model with inputs from firstprinciples calculations. An improved generalized gradient approximation of PBEsol is used in the present firstprinciples calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with ... 
language:  eng 
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identifier:  ISSN: 13596454 ; EISSN: 18732453 ; DOI: 10.1016/j.actamat.2015.10.010 
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