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Title: First-principles based calculation of the macroscopic α/β interface in titanium

Abstract

The macroscopic α/β interface in titanium and titanium alloys consists of a ledge interface (112){sub β}/(01-10){sub α} and a side interface (11-1){sub β}/(2-1-10){sub α} in a zig-zag arrangement. Here, we report a first-principles study for predicting the atomic structure and the formation energy of the α/β-Ti interface. Both component interfaces were calculated using supercell models within a restrictive relaxation approach, with various staking sequences and high-symmetry parallel translations being considered. The ledge interface energy was predicted as 0.098 J/m{sup 2} and the side interface energy as 0.811 J/m{sup 2}. By projecting the zig-zag interface area onto the macroscopic broad face, the macroscopic α/β interface energy was estimated to be as low as ∼0.12 J/m{sup 2}, which, however, is almost double the ad hoc value used in previous phase-field simulations.

Authors:
 [1];  [2]; ;  [1];  [1];  [2];  [2];  [2]
  1. School of Materials Science and Engineering, Central South University, Changsha 410083 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22596799
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 22; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; FORMATION HEAT; INTERFACES; RELAXATION; SIMULATION; SYMMETRY; TITANIUM; TITANIUM ALLOYS

Citation Formats

Li, Dongdong, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, Zhu, Lvqi, Shao, Shouqi, Jiang, Yong, E-mail: yjiang@csu.edu.cn, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, National Key Lab for Powder Metallurgy, Central South University, Changsha 410083, and Shenzhen Research Institute of Central South University, Shenzhen 518057. First-principles based calculation of the macroscopic α/β interface in titanium. United States: N. p., 2016. Web. doi:10.1063/1.4953381.
Li, Dongdong, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, Zhu, Lvqi, Shao, Shouqi, Jiang, Yong, E-mail: yjiang@csu.edu.cn, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, National Key Lab for Powder Metallurgy, Central South University, Changsha 410083, & Shenzhen Research Institute of Central South University, Shenzhen 518057. First-principles based calculation of the macroscopic α/β interface in titanium. United States. doi:10.1063/1.4953381.
Li, Dongdong, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, Zhu, Lvqi, Shao, Shouqi, Jiang, Yong, E-mail: yjiang@csu.edu.cn, Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083, National Key Lab for Powder Metallurgy, Central South University, Changsha 410083, and Shenzhen Research Institute of Central South University, Shenzhen 518057. Tue . "First-principles based calculation of the macroscopic α/β interface in titanium". United States. doi:10.1063/1.4953381.
@article{osti_22596799,
title = {First-principles based calculation of the macroscopic α/β interface in titanium},
author = {Li, Dongdong and Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083 and Zhu, Lvqi and Shao, Shouqi and Jiang, Yong, E-mail: yjiang@csu.edu.cn and Key Lab of Nonferrous Materials of Ministry of Education, Central South University, Changsha 410083 and National Key Lab for Powder Metallurgy, Central South University, Changsha 410083 and Shenzhen Research Institute of Central South University, Shenzhen 518057},
abstractNote = {The macroscopic α/β interface in titanium and titanium alloys consists of a ledge interface (112){sub β}/(01-10){sub α} and a side interface (11-1){sub β}/(2-1-10){sub α} in a zig-zag arrangement. Here, we report a first-principles study for predicting the atomic structure and the formation energy of the α/β-Ti interface. Both component interfaces were calculated using supercell models within a restrictive relaxation approach, with various staking sequences and high-symmetry parallel translations being considered. The ledge interface energy was predicted as 0.098 J/m{sup 2} and the side interface energy as 0.811 J/m{sup 2}. By projecting the zig-zag interface area onto the macroscopic broad face, the macroscopic α/β interface energy was estimated to be as low as ∼0.12 J/m{sup 2}, which, however, is almost double the ad hoc value used in previous phase-field simulations.},
doi = {10.1063/1.4953381},
journal = {Journal of Applied Physics},
number = 22,
volume = 119,
place = {United States},
year = {Tue Jun 14 00:00:00 EDT 2016},
month = {Tue Jun 14 00:00:00 EDT 2016}
}