Significant configurational dependence of the electromechanical coupling constant of B0.125Al0.875N

Tasnádi, Ferenc; Abrikosov, Igor A.; Katardjiev, Ilia

doi:10.1063/1.3119644

Cited by 26 publications

(12 citation statements)

References 10 publications

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“…31 Interestingly, we also note that substituting B for Al does not alter the piezoelectric coefficient significantly up to concentrations of 50% B.…”

Section: Resultsmentioning

confidence: 89%

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Manna

Brennecka

Stevanović

et al. 2017

Journal of Applied Physics

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Recent advances in microelectromechanical systems often require multifunctional materials, which are designed so as to optimize more than one property. Using density functional theory calculations for alloyed nitride systems, we illustrate how co-alloying a piezoelectric material (AlN) with different nitrides helps tune both its piezoelectric and mechanical properties simultaneously. Wurtzite AlN-YN alloys display increased piezoelectric response with YN concentration, accompanied by mechanical softening along the crystallographic c direction. Both effects increase the electromechanical coupling coefficients relevant for transducers and actuators. Resonator applications, however, require superior stiffness, thus leading to the need to decouple the increased piezoelectric response from a softened lattice.We show that co-alloying of AlN with YN and BN results in improved elastic properties while retaining some of the piezoelectric enhancements from YN alloying. This finding may lead to new avenues for tuning the design properties of piezoelectrics through composition-property maps.

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“…31 Interestingly, we also note that substituting B for Al does not alter the piezoelectric coefficient significantly up to concentrations of 50% B.…”

Section: Resultsmentioning

confidence: 89%

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Manna

Brennecka

Stevanović

et al. 2017

Journal of Applied Physics

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“…Using different superstructures, Mayrhofer et al have discussed the impact of the microscopic configurational freedom on the structural, elastic properties and phase stability in TiAlN [16]. In B-doped wurtzite AlN significant configurational dependence of the piezoelectric constant has been predicted [17] with presuming wurtzite symmetry, similarly to the discussion of electronic properties and nonlinear macroscopic polarization in III-V nitride alloys [18,19].…”

Section: Introductionmentioning

confidence: 99%

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

2012

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In this study we discuss the performance of the special quasirandom structure (SQS) method in predicting the elastic properties of B1 (rocksalt) Ti 0.5 Al 0.5 N alloy. We use a symmetry-based projection technique, which gives the closest cubic approximate of the elastic tensor and allows us to align the SQSs of different shapes and sizes for a comparison in modeling elastic tensors. We show that the derived closest cubic approximate of the elastic tensor converges faster with respect to SQS size than the elastic tensor itself. That establishes a less demanding computational strategy to achieve convergence for the elastic constants. We determine the cubic elastic constants (C ij ) and Zener's type elastic anisotropy (A) of Ti 0.5 Al 0.5 N. Optimal supercells, which capture accurately both the configurational disorder and cubic symmetry of elastic tensor, result in C 11 = 447 GPa, C 12 = 158 GPa, and C 44 = 203 GPa with 3% of error and A = 1.40 with 6% of error. In addition, we establish the general importance of selecting proper SQS with symmetry arguments to reliably model elasticity of alloys. We suggest the calculation of nine elastic tensor elements: C 11 , C 22 , C 33 , C 12 , C 13 , C 23 , C 44 , C 55 , and C 66 , to analyze the performance of SQSs and predict elastic constants of cubic alloys. The described methodology is general enough to be extended for alloys with other symmetry at arbitrary composition.

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“…However, though alloying is known as one of the most efficient ways of improving materials performance, first-principles studies of the piezoelectric response of disordered alloys have appeared only recently [4,5]. In this Letter we show that alloy physics, associated with the tendency towards different coordination preference in different local chemical environments, can lead to a strong change in polarization induced by internal distor-tions and pronounced softening of C 33 elastic constant, giving rise to the large piezoelectric effect in Sc x Al 1Àx N.…”

mentioning

confidence: 99%

“…The inset of this figure displays the calculated stiffness constants C 33 , which exhibit an almost linear decrease. By taking the roughly twofold decrease of C 33 and the upper bound of C 13 % C AlN 13 ¼ 98 GPa [5], the acceptable general rule of R ¼ Àðd 33 =d 31 Þ ! 2 [14] ensures that RC 33 ) C 13 .…”

mentioning

confidence: 99%

Origin of the Anomalous Piezoelectric Response in WurtziteScxAl1−xNAlloys

et al. 2010

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The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc(x)Al(1-x)N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C33 elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.

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Significant configurational dependence of the electromechanical coupling constant of B0.125Al0.875N

Cited by 26 publications

References 10 publications

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Tuning the piezoelectric and mechanical properties of the AlN system via alloying with YN and BN

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

Origin of the Anomalous Piezoelectric Response in WurtziteScxAl1−xNAlloys

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