Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations

Li, Chunxia; Luo, Hubin; Hu, Qing‐Miao; Yang, Rui; Yin, Fuxing; Umezawa, Osamu; Vitos, Levente

doi:10.1016/j.ssc.2013.01.026

Cited by 51 publications

(28 citation statements)

References 33 publications

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“…In contrast, the amount of β for N 23.5 wt.% Nb was significantly reduced. As evidenced by the changes in reflex positions and intensities, the lattice parameters of α″ and the positions of the atoms on the (002) α″ plane are highly sensitive to the amount of β-stabilizer present [13,35,36].…”

Section: Comparison Of Phase Formation By Casting and Quenchingmentioning

confidence: 99%

Factors influencing the elastic moduli, reversible strains and hysteresis loops in martensitic Ti–Nb alloys

Bönisch

Calin

Humbeeck

et al. 2015

Materials Science and Engineering: C

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Section: Comparison Of Phase Formation By Casting and Quenchingmentioning

confidence: 99%

Factors influencing the elastic moduli, reversible strains and hysteresis loops in martensitic Ti–Nb alloys

Bönisch

Calin

Humbeeck

et al. 2015

Materials Science and Engineering: C

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“…Although it is shown that the properties were well analyzed, the local atomic distortion and the electronic properties depending on the atomic distribution cannot be treated, which is similar to VCA [13]. Although the phase stability of the phase was studied relative to the α and β phases, the miscibility gap in the bcc phase was not described.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

Sahara

Emura

Seiichiro

et al. 2014

Science and Technology of Advanced Materials

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The electronic structures and structural properties of body-centered cubic Ti–Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti–Mo and Ti–Mo–Fe alloys were measured by hard x-ray photoelectron spectroscopy.The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.

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“…There are several theoretical investigations of the influence of alloying elements on the stability and elastic properties of titanium-based alloys [14,[36][37][38][39][40][41]. In our previous work, the effects of alloying elements on the strength and modulus of β-type biotitanium alloys were studied via the discrete variational cluster method (DVM) [36].…”

Section: Introductionmentioning

confidence: 99%

“…They also reported that the stability and elastic moduli of the β-Ti-Mo alloys increase monotonically with the concentration of Mo [38]. Both Nb and Sn strongly stabilize the β phase over the α and ω phases but Zr does not [39,40]. Recently, Lin et al [41].…”

Section: Introductionmentioning

confidence: 99%

Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy

Dai

Song

et al. 2014

Phys. Rev. B

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The mechanisms of how alloying elements and oxygen influence the stability and elastic properties of binary Ti-X (X = Nb, Zr, or Sn) and Ti2448 (Ti-24Nb-4Zr-8Sn in wt.%) alloys are studied via first principles calculations. In addition to the fully disordered solid solution phase, we consider 44 quasirandom configurations to search for the possible distributions of the alloying elements in Ti2448. Our results show that all alloying elements considered here are good β-stabilizers for Ti, and the formation energies are greatly affected by their distributions. The site preference of oxygen and its concentration dependence in binary Ti alloys and in Ti2448 are also investigated. Oxygen prefers to occupy the octahedral site regardless of the concentrations of the alloys and strongly interacts with Ti and Nb in Ti-Nb. The elastic properties of Ti2448 alloy and the influence of oxygen on the elastic parameters are evaluated. The calculated polycrystalline Young's modulus of the Ti2448 alloy is very close to that of the human bone (10-40 GPa). We find that oxygen has a weak effect on the elastic moduli of Ti2448. The electronic structures are analyzed to reveal how the alloying elements and oxygen influence the stability of binary Ti-X and Ti2448 alloys.

show abstract

Lattice parameters and relative stability of α″ phase in binary titanium alloys from first-principles calculations

Cited by 51 publications

References 33 publications

Factors influencing the elastic moduli, reversible strains and hysteresis loops in martensitic Ti–Nb alloys

Factors influencing the elastic moduli, reversible strains and hysteresis loops in martensitic Ti–Nb alloys

First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy

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