Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study

Yang，Mengmeng1; Hu，Jianan1; Cao，Shuo2; Feng，Guang3; Yang，Yi1; Liu，Renci2; Li，Shujun2; Zhao，Fu3; Feng，Aihan4; Hu，Qingmiao2; Huang，Aijun5; Wang，Hao1

2022-10-01

10.3390/met12101607

Metals   Impact Factor & Quartile

2075-4701

In addition to the common stable and metastable phases in titanium alloys, the face-centered cubic phase was recently observed under various conditions; however, its formation remains largely unclarified. In this work, the effect of nonmetallic interstitial atoms O, N, C and B on the formation of the face-centered cubic phase of titanium was investigated with the density functional theory. The results indicate that the occupancy of O, N, C and B on the octahedral interstitial sites reduces the energy gap between the hexagonal-close-packed (HCP) and face-centered cubic (FCC) phases, thus assisting the formation of FCC-Ti under elevated temperature or plastic deformation. Such a gap further decreases with the increase in the interstitial content, which is consistent with the experimental observation of FCC-Ti under high interstitial content. The relative stability of the interstitial-containing HCP-Ti and FCC-Ti was studied against the physical and chemical origins, e.g., the lattice distortion and the electronic bonding. Interstitial O, N, C and B also reduce the stacking fault energy, thus further benefiting the formation of FCC-Ti.

FCC phase first-principles interstitial titanium

SCI

English

Others

Major Science and Technology Projects in Yunnan Province[202002AB080001-3];National Natural Science Foundation of China[52001307];National Natural Science Foundation of China[91960202];Key Research Program of Frontier Science, Chinese Academy of Sciences[QYZDJ-SSW-JSC031];Shenyang Young and Middle-aged Science and Technology Innovation Talent Support Program[RC200230];

Materials Science ; Metallurgy & Metallurgical Engineering

Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering

WOS:000873175700001

MDPI

2-s2.0-85140903431

Scopus

1.Interdisciplinary Centre for Additive Manufacturing (ICAM),School of Materials and Chemistry,University of Shanghai for Science and Technology,Shanghai,200093,China
2.Institute of Metal Research,Chinese Academy of Sciences,Shenyang,110016,China
3.Academy for Advanced Interdisciplinary Studies,Southern University of Science and Technology,Shenzhen,518055,China
4.School of Materials Science and Engineering,Tongji University,Shanghai,201804,China
5.Monash Centre for Additive Manufacturing (MCAM),Monash University,Notting Hill,3168,Australia

Yang，Mengmeng,Hu，Jianan,Cao，Shuo,et al. Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study[J]. Metals,2022,12(10).

Yang，Mengmeng.,Hu，Jianan.,Cao，Shuo.,Feng，Guang.,Yang，Yi.,...&Wang，Hao.(2022).Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study.Metals,12(10).

Yang，Mengmeng,et al."Influence of Nonmetallic Interstitials on the Phase Transformation between FCC and HCP Titanium: A Density Functional Theory Study".Metals 12.10(2022).