Concentration-Concentration Fluctuations and Chemical Ordering in Liquid Ti-Al Alloy at Different Temperatures
Concentration-Concentration Fluctuations and Chemical Ordering in Liquid Ti-Al Alloy at Different Temperatures
Concentration-Concentration Fluctuations and Chemical Ordering in Liquid Ti-Al Alloy at Different Temperatures
ISSN No:-2456-2165
Abstract:- The concentration-concentration fluctuation (having a single phase), heterogeneous (comprising two or
and chemical ordering in liquid Ti-Al at 1773 K, 1873 K, more phases), or intermetallic (characterized by an absence
1973 K, 2073 K, 2173 K, and 2273 K has been of clear phase boundaries) (Abbott, 1980). The process of
investigated using the quasi-chemical approximation alloying involves merging a metal with one or more other
model (QCAM). This analysis shows that chemical elements, either metallic or non-metallic, which typically
ordering leading to complex formation exists in the alloy serves to augment its properties. For instance, steel,
across the whole concentration range. primarily composed of iron, is inherently stronger. While an
alloy's physical properties like density, reactivity, and
I. INTRODUCTION conductivity may not markedly differ from its component
elements, its engineering properties, such as tensile and
Alloys represent combinations of one metal with one shear strength, can vary significantly. Unlike pure metals,
or more additional elements, which could be either metallic most alloys lack a single defined melting point. Instead, they
or non-metallic in nature. Essentially, an alloy emerges exhibit a melting range where the substance transitions
when two or more elements, one of them being metallic, are between solid and liquid states. For most alloys, there exists
melted and fused together. Upon cooling, this blend a specific constituent ratio, referred to as the "eutectic
solidifies into a solid solution, mixture, or an intermetallic mixture," where the alloy exhibits a distinct melting point
compound. Physically disassembling the components of an (Abbott, 1980).
alloy is impossible. Despite potentially containing non-
metals or metalloids, an alloy remains homogeneous and To analyze the alloying behavior of liquid binary
preserves the characteristics of metals. Unalloyed, pure alloys, various compound formation models have been
metals may exhibit certain useful traits, like superior proposed (Singh and March 1995). These models encompass
electrical conductivity, resistance to heat and corrosion, or the Quasi-Chemical Approximation Model (QCAM), Self-
impressive strength and hardness. Association Model (SAM), and Complex Formation Model
(CFM). The selection of Aluminum-Titanium (Al-Ti) as the
Additionally, it's been noted that unalloyed metals focus of our study is spurred by recent predictions of
contain a uniform crystalline structure at the atomic level, thermodynamic data for liquid Al-Ti at varying
stacking layer after layer of identical atoms. However, these temperatures, using the FactSage thermochemical software
layers tend to slide past each other with ease, often making and database. The FactSage suite comprises several
the metal too malleable for practical applications. Take pure informational, database, computational, and manipulative
gold, for example, it's seldom used in jewelry since it's too modules, enabling access and manipulation of pure
delicate to endure much wear and tear. Nevertheless, substances and solution databases as developed by Kostov
introducing an element with a distinct atomic size can and team (2006).
disrupt the layers at random, reducing their propensity to
slide and resulting in a harder alloy. Furthermore, the For this project, we've chosen the Quasi-Chemical
judicious selection of compounds permits metallurgists to Approximation Model (QCAM) to investigate the energetics
custom design other attributes like resistance to corrosion of chemical ordering and temperature effects on Titanium-
and the melting point (Bell, 2019; Lim, 2016). Aluminium (Ti-Al) liquid alloys at various temperatures for
which we have experimental data. Both aluminum and
Alloys are commonly categorized as either titanium have a multitude of significant industrial
substitutional or interstitial, a classification dependent on applications. Aluminium is integrated into a vast array of
their atomic arrangements. In substitutional alloys, the products, including cans, foils, kitchenware, window frames,
atoms from each element can substitute for their counterpart and components of doors and airplanes. Titanium, another
in the crystal lattice, whereas, in interstitial alloys, these well-known metal, finds its use in products such as jewelry,
atoms fill the spaces between the atoms of the host metal. tennis rackets, goalkeeper masks, scissors, bicycle frames,
Further classifications of alloys can include homogeneous surgical tools, and mobile phones. The Ti-Al liquid binary
where qNi (𝑇)𝑎𝑛𝑑 𝜇𝑖 are atomic partion function and chemical of ith component (i=A,B), 𝐾𝐵 is the Boltzmann’s constant, T
is the absolute temperature and 𝐸 is the configurational energy of all alloy.
After some little algbera, (Prasad et al, 1998), the solution of (1) is given as the ratio of the activity coefficient γ (γ = γA/γB);
γA and γsB are activity coefficients of A and B atoms, respectively for the compound (Aμ Bμ ) forming alloys such as
z(1−C) β+2c−1
ln γ = 2C
.β−2C+1 ………………………………………………………………………………………......……………………(2)
with
1⁄
β = [1 + 4C(1 − C)(η2 − 1)] 2 …………………………………………………………………………………………..………..(3)
2𝜔
η2 = exp (2𝑘 𝑇) exp(2PAB ∆εAB - PAA ∆εAA - PBB ∆εBB/ 𝐾𝐵 𝑇) ……………………………………………………………..……..(4)
𝐵
∆εAB, ∆εAA and ∆εBB are the interaction parameter and ∆εij is the change in the energy of ij bond in the complex Aμ , Bv , Pij
is the probability that ij bond is apart of the complex.
Here, Z is the coordination number, c is the concentration of atom A and R is the universal gas constant and
1 (1−C)(β+2c−1)
In σ = 2 In C(β−2c+1)
…………………………………………………………………………………………………………...(11)
xs
The constant 𝛷 in Eq (10) is determined from the requirement that GM = 0 at c =0 and 1
For ideal mixing the energy parameters, ω given in (5) is equal to zero and (12) becomes
id (0)
scc = CACB …………….…………………………………………………………………………………......……………..(13)
C(1−C)
scc (0) = 1 ………………………………………………………………………………………...………………………(14)
1+z∕2( −1)
B
(12) is usually utilized to obtain the experimental values of scc (0) from the measured activity or free energy of mixing data.
id (0)
The moxing behaviour of liquid binary alloys can be inferred from the deviation of scc (0) from scc . The presence of chemical
id id
order is indicated by scc (0) < scc (0); on the contray, if scc (0) > scc (0), the segregation and demixing in liquid alloys take
place. The Warren-Cowley short-range order parameter, denoted as α1 , can further provide insights into the local arrangement of
atoms in molten alloys. This parameter, α1 , can be expressed in terms of the β-function (3), allowing a deeper understanding of
the atomic organization within these alloys.
The diffusion coefficient is another valuable tool leveraged by both theoreticians and experimentalists to extract information
about the composition and characteristics of liquid alloys. The interdiffusion coefficient (DM) of binary alloys can be expressed in
terms of activity (ai) and self-diffusion coefficient (Di) of pure component with the help of Darken’s equation:
𝜕𝐼𝑛𝑎𝐴
DM = Ds 𝜕𝑐
…………………………………………………………………………………………...………………………....(16)
With
…...
Ds = ∑CiDi ………………………………………………………………………………………………………………………...(17)
If we apply Eq. (12) in Eq. (16), we obtain an expression for DM in terms of Scc(0), i.e.
Dm C C
Ds
= s A (0)
B
CC
id (0), id (0),
For ideal mixing, sCC (0) ⟶ scc i.e Dm⟶ Ds ; for odered alloys, sCC (0) < scc i.e DM > Ds and similarily for
segregation, DM < Ds .
The quasi-chemical approximation model was applied to calculate Gibbs free energy of mixing Gm, concentration–
concentration fluctuation scc (0), calculated activity Ca, diffusion co-efficient DM , chemical short range order parameter α1 .
Experimental data were taken from (Kostov et al, 2006). The two alloy and their working temperature present in Table 1
0 0 1 0 1 0 1
0.1 0.015141 0.91191 0.020727 0.91426 0.027485 0.91637
0.2 0.032151 0.79919 0.041609 0.80936 0.052499 0.81860
0.3 0.064489 0.63285 0.078649 0.65378 0.094007 0.67319
0.4 0.12757 0.43767 0.14703 0.46617 0.16703 0.49335
0.5 0.23813 0.26243 0.26123 0.29103 0.28389 0.31938
0.6 0.40118 0.13875 0.42316 0.16141 0.44393 0.18492
0.7 0.59423 0.066993 0.60958 0.082052 0.62371 0.098450
0.8 0.77232 0.030590 0.77915 0.039369 0.78535 0.049389
0.9 0.90274 0.012534 0.90404 0.016800 0.90521 0.021859
1 1 0 0 0 1 0
0 0 1 0 1 0 1
0.1 0.0355467 0.91829 0.044707 0.92003 0.055217 0.92163
0.2 0.064677 0.82705 0.078218 0.83479 0.093026 0.84191
0.3 0.11045 0.69121 0.12785 0.70800 0.14610 0.72366
0.4 0.18743 0.51928 0.20810 0.5400 0.22893 0.56756
0.5 0.30605 0.34737 0.32767 0.37489 0.34872 0.40190
0.6 0.46358 0.20910 0.48218 0.23377 0.49978 0.25880
0.7 0.63676 0.11607 0.64885 0.13478 0.66007 0.15446
0.8 0.79099 0.060617 0.79615 0.073008 0.80088 0.086505
0.9 0.90627 0.027728 0.90724 0.034412 0.90812 0.041902
1 1 0 1 0 1 0
Fig 2 Gibbs Free Energy of Mixing GM Versus Fig 5 Gibbs Free Energy of Mixing GM Verse
Concentration of Ti-Al At 1873 K. The Solid Line Concentration of Ti-Al At 2173 K. The Solid Line
Represents Calculated Values. CAl Is Concentration in the Represents Calculated Values. CAl Is Concentration in the
Alloy. Alloy.
Fig 8 Concentration-Concentration Fluctuation SCC (0) Fig 11 Concentration-Concentration Fluctuation SCC (0)
Versus Concentration at 1873 K, for Liquid Ti-Al Alloy. Versus Concentration at 2173 K, for Liquid Ti-Al Alloy.
The Red Line Represents Ideal Values, the Blue Line The Red Line Represents Ideal Values,tThe Blue Line
Represents Theoretical Values and the Circle Represents Represents Theoretical Values and the Circle Represents
Experimental Values. Experimental Values.
Fig 9 Concentration-Concentration Fluctuation SCC (0) Fig 12 Concentration-Concentration Fluctuation SCC (0)
Versus Concentration at 1973 K, for Liquid Ti-Al Alloy. Versus Concentration at 2273 K, for Liquid Ti-Al Alloy.
The Red Line Represents Ideal Values, the Blue Line The Red Line Represents Ideal Values, the Blue Line
Represents Theoretical Values and the Circle Represents Represents Theoretical Values and the Circle Represents
Experimental Values. Experimental Values.
aAl aAl
D
Fig 22 Diffusion Coefficient DM Verse Concentration at
Id
2073 K. The Blue Line Represents Calculated Values. CAl Is
Concentration in the Alloy.
D
Fig 19 Diffusion Coefficient DM Verse Concentration at
Id
1773 K. The Solid Line Represents Calculated Values. CAl
Is Concentration in the Alloy.
D
Fig 23 Diffusion Coefficient DM Verse Concentration at
Id
2173 K. The Blue Line Represents Calculated Values. CAl Is
Concentration in the Alloy.
D
Fig 20 Diffusion Coefficient DM Verse Concentration at
Id
1873 K. The Blue Line Represents Experimental Values. CAl
Is Concentration in the Alloy.
D
Fig 21 Diffusion Coefficient DM Verse Concentration at DM
Id Fig 24 Diffusion Coefficient Verse Concentration at
DId
1973 K. The Blue Line Represents Calculated Values. CAl Is
Concentration in the Alloy. 2273 K. The Blue Line Represent Calculated Values. CAl Is
Concentration in the Alloy.
REFERENCES