First principles study of low Young's modulus Ti–Nb–Zr alloy system

2012 ◽  
Vol 80 ◽  
pp. 165-167 ◽  
Author(s):  
Li You ◽  
Xiping Song
Keyword(s):  
Young’S Modulus ◽  
First Principles ◽  
Young's Modulus ◽  
Alloy System ◽  
First Principles Study ◽  
Zr Alloy

scholarly journals First principles computation of composition dependent elastic constants of omega in titanium alloys: implications on mechanical behavior

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
R. Salloom ◽  
S. A. Mantri ◽  
R. Banerjee ◽  
S. G. Srinivasan
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
First Principles ◽  
Young's Modulus ◽  
Group Vi ◽  
Group V ◽  
Β Phase ◽  
Ti Alloys ◽  
Ω Phase ◽  
Stabilizer Concentration

AbstractFor decades the poor mechanical properties of Ti alloys were attributed to the intrinsic brittleness of the hexagonal ω-phase that has fewer than 5-independent slip systems. We contradict this conventional wisdom by coupling first-principles and cluster expansion calculations with experiments. We show that the elastic properties of the ω-phase can be systematically varied as a function of its composition to enhance both the ductility and strength of the Ti-alloy. Studies with five prototypical β-stabilizer solutes (Nb, Ta, V, Mo, and W) show that increasing β-stabilizer concentration destabilizes the ω-phase, in agreement with experiments. The Young’s modulus of ω-phase also decreased at larger concentration of β-stabilizers. Within the region of ω-phase stability, addition of Nb, Ta, and V (Group-V elements) decreased Young’s modulus more steeply compared to Mo and W (Group-VI elements) additions. The higher values of Young’s modulus of Ti–W and Ti–Mo binaries is related to the stronger stabilization of ω-phase due to the higher number of valence electrons. Density of states (DOS) calculations also revealed a stronger covalent bonding in the ω-phase compared to a metallic bonding in β-phase, and indicate that alloying is a promising route to enhance the ω-phase’s ductility. Overall, the mechanical properties of ω-phase predicted by our calculations agree well with the available experiments. Importantly, our study reveals that ω precipitates are not intrinsically embrittling and detrimental, and that we can create Ti-alloys with both good ductility and strength by tailoring ω precipitates' composition instead of completely eliminating them.

Mechanical degradation of graphene by epoxidation: insights from first-principles calculations

2015 ◽  
Vol 17 (29) ◽  
pp. 19484-19490 ◽  
Author(s):  
Qing Peng ◽  
Liang Han ◽  
Jie Lian ◽  
Xiaodong Wen ◽  
Sheng Liu ◽  
...  
Keyword(s):  
Young’S Modulus ◽  
First Principles ◽  
Young's Modulus ◽  
Mechanical Degradation ◽  
First Principles Calculations

The in-plane Young's modulus decreases with the degree of epoxidation.

Phase Stability and Mechanical Properties of Ti-Cr-Sn-Zr Alloys Containing a Large Amount of Zr

2016 ◽  
Vol 879 ◽  
pp. 1344-1349 ◽  
Author(s):  
Yonosuke Murayama ◽  
Erdnechuluun Enkhjavkhlan ◽  
Akihiko Chiba
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Deformation Behavior ◽  
Single Phase ◽  
Young's Modulus ◽  
Martensitic Structure ◽  
Β Phase ◽  
Microstructural Transition ◽  
Zr Alloy ◽  
Zr Alloys

The Young’s modulus of Ti-Cr-Sn-Zr alloy varies with the composition of Cr, Sn and Zr, in which the elements act as β stabilizers. Some Ti-Cr-Sn-Zr alloys show very low Young’s modulus under 50GPa. The amount of Zr in alloys with very low Young's modulus increases with the decrease of Cr. We investigated the Young’s modulus and deformation behavior of Ti-xCr-Sn-Zr (x=0~1mass%) alloys containing a large amount of Zr. The quenched microstructure of Ti-Cr-Sn-Zr alloys changes from martensitic structure to β single-phase structure if the amounts of β stabilized elements are increased. The Ti-Cr-Sn-Zr alloys with compositions close to the transitional composition of microstructure from martensite to β phase show minimum Young’s modulus. The clear microstructural transition disappears and the minimum Young’s modulus increases if the amount of Cr becomes too small. In Ti-Cr-Sn-Zr alloys containing a large amount of Zr, Young’s modulus depends on β phase that is intermingled with martensite.

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

2018 ◽  
Vol 671 ◽  
pp. 51-59 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Alloy System ◽  
Metal Alloy ◽  
Surface Stability ◽  
First Principles Study ◽  
Ternary Metal

Mechanical Properties of Ti-Cr-Sn-Zr Alloys

2010 ◽  
Vol 638-642 ◽  
pp. 635-640 ◽  
Author(s):  
Yonosuke Murayama ◽  
Shuichi Sasaki ◽  
Hisamichi Kimura ◽  
Akihiko Chiba
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Biomedical Application ◽  
Young's Modulus ◽  
Mechanical Twinning ◽  
Β Phase ◽  
Low Modulus ◽  
Deformation Modes ◽  
Zr Alloy ◽  
Zr Alloys

Low modulus β Ti alloys are attractive for biomedical application. This work examines the mechanical properties of Ti-Cr-Sn-Zr system alloys, especially the effect of the varying alloy composition on the microstructure, the Young’s modulus and the deformation mechanism.The Young’s modulus of the alloy varies with the composition, which variation is caused mainly from the competition between the meta-stable β phase and ω phase.The deformation modes of the Ti-Cr-Sn-Zr alloy, which are the mechanical twinning, the deformation by slip and the deformation-induced transformation, also change depending on the composition of the alloy. The minimum of the Young’s modulusof the Ti-Cr-Sn-Zr alloy in this experiment was shown in the composition where the microstructure of the alloy changes from the martensitic structure to the meta-stable β structure.

scholarly journals A Study of Low Young’s Modulus Ti–15Ta–15Nb Alloy Using TEM Analysis

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5694
Author(s):  
Huey-Er Lee ◽  
Ju-Hui Wu ◽  
Chih-Yeh Chao ◽  
Yen-Hao Chang ◽  
Je-Kang Du ◽  
...  
Keyword(s):  
Young’S Modulus ◽  
Young's Modulus ◽  
Alloy System ◽  
Lattice Parameters ◽  
Microstructural Characteristics ◽  
Tem Analysis ◽  
Structural Class ◽  
Atomic Arrangement ◽  
Xrd And Tem

The microstructural characteristics and Young’s modulus of the as-cast Ti–15Ta–15Nb alloy are reported in this study. On the basis of the examined XRD and TEM results, the microstructure of the current alloy is essentially a mixture (α + β+ α′ + α″ + ω + H) phase. The new H phase has not previously been identified as a known phase in the Ti–Ta–Nb alloy system. On the basis of examination of the Kikuchi maps, the new H phase belongs to a tetragonal structural class with lattice parameters of a = b = 0.328 nm and c = 0.343 nm, denoting an optimal presentation of the atomic arrangement. The relationships of orientation between these phases would be {0001}α//{110}β//{1¯21¯0}ω//{101¯}H and (011¯0)α//(11¯2)β//(1¯010)ω//(121)H. Moreover, the Young’s modulus of the as-cast Ti–15Ta–15Nb alloy is approximately E = 80.2 ± 10.66 GPa. It is implied that the Young’s modulus can be decreased by the mixing of phases, especially with the presence of the H phase.

Effect of Ce Substitution on Mechanical and Thermal Properties of Tetragonal YSZ: First-Principles Calculations

2015 ◽  
Vol 1120-1121 ◽  
pp. 73-84
Author(s):  
Lei Jin ◽  
Pei Zhong Li ◽  
Guo Dong Zhou ◽  
Wei Gao ◽  
Jiang Ning Ma ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Properties ◽  
Sound Velocity ◽  
Young’S Modulus ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Young's Modulus ◽  
Mechanical And Thermal Properties ◽  
Ce Substitution

The effect of impurity Ce on the mechanical and thermal properties of tetragonal ZrO2 stabilized by rare earth element Y (YSZ) have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. The predicted elastic constants indicate that YSZ and Ce doped YSZ (CeYSZ) are mechanically stable structures. And then the numerical estimates of bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, sound velocity and minimum thermal conductivity were performed using the calculated elastic constants and analyzed for the first time. The values of sound velocity from different orientations are also reported. The agreement between the results of the available experiments and our calculations was satisfactory. Our calculated results indicate that Young’s modulus, hardness, mean sound velocity and minimum thermal conductivity of YSZ can be decreased by Ce substitution. The reasons are from the “softened” Ce-O bond strength using bond population and relative volume change under external hydrostatic pressure. Chemical bonding nature was also analyzed from the density of states and electron density difference.

Phase Stability and Mechanical Properties of Metastable Ti-X-Sn-Zr (x=Cr, Nb or Fe) Alloys

2018 ◽  
Vol 941 ◽  
pp. 1228-1231 ◽  
Author(s):  
Yonosuke Murayama ◽  
Hiroto Shioiri
Keyword(s):  
Young’S Modulus ◽  
Phase Stability ◽  
Young's Modulus ◽  
Beta Phase ◽  
Large Elongation ◽  
Recovered Strain ◽  
Fe Alloys ◽  
Metastable Beta ◽  
Zr Alloy ◽  
Zr Alloys

Metastable beta Ti-Cr-Sn-Zr alloys used as biomaterial show low Young’s modulus and super-elasticity according to the phase stability of their beta phase. In this study, we substituted Nb and Fe for Cr in metastable beta Ti-2Cr-6Sn-45Zr alloy and investigated their effect. We investigated how the added amount of Cr, Nb and Fe influences the phase stability and the properties of low Young’s modulus and super-elasticity in Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloys. The Young’s modulus of a Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloy decreases with the addition of Cr, Nb or Fe. However, the Young’s modulus of a Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloy increases with the addition of Cr, Nb or Fe after showing own minimum value respectively. Minimum Young’s modulus of several Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloys were under 50GPa. The required amount of Cr, Nb or Fe in the Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloy having minimum Young’s modulus is different according to the beta stabilizing ability of each element. Fe amounts were the smallest and Nb amounts were the largest. Ti-x-Sn-Zr (x=Cr, Nb or Fe) alloy with minimum Young’s modulus shows a stress-induced martensitic transformation. However, only Ti-Cr-Sn-Zr alloys showed definite super-elasticity. The recovered strain by super-elasticity is small in Ti-Nb-Sn-Zr alloy. Ti-Fe-Sn-Zr alloy didn’t show super-elasticity or large elongation.

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