First Principles Calculations for Alloy Design of Moderate Temperature Age-Hardenable Al Alloys

2006 ◽  
pp. 35-44
Author(s):  
Ai Wu Zhu ◽  
Gary J. Shiflet ◽  
E.A. Jr. Starke
Keyword(s):  
First Principles ◽  
Al Alloys ◽  
Alloy Design ◽  
Moderate Temperature ◽  
First Principles Calculations

Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

2019 ◽  
Vol 479 ◽  
pp. 499-505
Author(s):  
Zhipeng Wang ◽  
Dongchu Chen ◽  
Qihong Fang ◽  
Hong Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Finite Temperature ◽  
Al Alloys ◽  
First Principles Calculations

First Principles Investigations of Structural and Magnetic Properties of Fe-Ni-Mn-Al Heusler Alloys

2015 ◽  
Vol 233-234 ◽  
pp. 187-191 ◽  
Author(s):  
Vasiliy D. Buchelnikov ◽  
Marina A. Klyuchnikova ◽  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy
Keyword(s):  
Magnetic Properties ◽  
Crystal Lattice ◽  
Structural Properties ◽  
First Principles ◽  
Magnetic Order ◽  
Heusler Alloys ◽  
Lattice Relaxation ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Structural And Magnetic Properties

In this work the magnetic and structural properties of quaternary Fe-Ni-Mn-Al Heusler alloys are studied. We use first principles calculations to investigate crystal lattice relaxation of alloys and their coupling to the magnetic order, with a particular focus on the tetragonal distortions characterized by the c/a ratio. It follows from our calculations that Fe-Ni-Mn-Al alloys have very interesting magnetic properties and can be good candidates as multifunctional magnetic materials.

Microstructure and Mechanical Properties of Ultrasonically Assisted Brazing of Dissimilar Cu–Al Alloys

2020 ◽  
Vol 12 (5) ◽  
pp. 733-739
Author(s):  
Jun Dai ◽  
Banglong Yu ◽  
Li Yang ◽  
Yaocheng Zhang ◽  
Zili Liu ◽  
...  
Keyword(s):  
First Principles ◽  
Covalent Bond ◽  
Ultrasonic Welding ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Average Increase ◽  
Ultrasonic Assisted ◽  
Shear Performance ◽  
Welding Joints ◽  
Copper Aluminum

An ultrasonic assisted brazing method, without flux and conducted in air, was developed to braze dissimilar copper-aluminum (Cu/Al) alloys. The microstructure and properties of Cu/Al joints of Sn–9Zn eutectic solder with different parameters were studied. The results show that the Intermetallic Compound (IMC) of the Sn–9Zn/Cu interface is mainly composed of Cu5Zn8 and Cu6Sn5. According to first-principles calculations, the covalent bond formed by Cu and Zn atoms in Cu5Zn8 is weak, whereas the covalent bond formed by Cu atoms and Sn atoms in Cu6Sn5 is strong. In the absence of ultrasonically assisted brazing, the shear performance of the joint at 220 °C is 21.8 MPa. At the same temperature, the performance of the joint with the ultrasonically bonded 10 s is 36.8 MPa, which represents an average increase of 68% compared to the non-ultrasonic welding joints.

scholarly journals Effects of alloying elements on elastic properties of Al by first-principles calculations

2014 ◽  
Vol 50 (1) ◽  
pp. 37-44 ◽  
Author(s):  
J. Wang ◽  
Y. Du ◽  
S.L. Shang ◽  
Z.K. Liu ◽  
Y. Li
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Al Alloys ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Polycrystalline Aggregates ◽  
Relationship Of ◽  
G Ratio

The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is used. A good agreement is obtained between calculated and available experimental data. Lattice parameters of the studied Al alloys are found to be depended on atomic radii of solute atoms. The elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E), and the B/G ratio are also determined based on the calculated elastic constants (cij?s). It is found that the bulk modulus of Al alloys decreases with increasing volume due to the addition of alloying elements and the bulk modulus is also related to the total molar volume (Vm) and electron density (nAl31x) with the relationship of nAl31x=1.0594+0.0207?B/Vm. These results are of relevance to tailor the properties of Al alloys.

First-principles calculations for understanding the microstructures and mechanical properties of co-sputtered Al alloys

Nanoscale ◽  
2021 ◽  
Author(s):  
Mingyu Gong ◽  
Wenqian Wu ◽  
Dongyue Xie ◽  
Nicholas A Richter ◽  
Qiang Li ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Grain Size ◽  
First Principles ◽  
Experimental Studies ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Planar Defects ◽  
Microstructures And Mechanical Properties ◽  
Columnar Grain ◽  
The Stability

Recent experimental studies show that co-sputtering solutes with Al together can refine columnar grain size around few tens nanometers and promote formation and enhance the stability of planar defects such...

Tuning the creep rates of binary Al alloys by considering the effects of the stacking faults, alloying elements, and elastic moduli: a first-principles study

2018 ◽  
Vol 96 (7) ◽  
pp. 755-759
Author(s):  
T. Todorova ◽  
J.W. Zwanziger
Keyword(s):  
Aluminum Alloys ◽  
Elastic Properties ◽  
First Principles ◽  
Elastic Moduli ◽  
Activation Barrier ◽  
Stacking Faults ◽  
Al Alloys ◽  
First Principles Calculations ◽  
Low Levels ◽  
Stacking Fault Energies

Using first-principles calculations, the effects of intrinsic stacking faults, elastic moduli, and diffusivity on the creep rates of aluminum alloys Al–X (X = Sc, Nb, or Mo) have been investigated. The calculated stacking fault energies of dilute Al show stabilization in the case of Sc and destabilization in the case of Mo and Nb. Although all three impurities confer stiffer elastic properties, Sc appears to retain the ductility of Al but Mo and Nb push the system in the brittle regime. Also, Mo and Nb strongly increase the activation barrier to diffusion, leading to much reduced creep. The results indicate that Mo and Nb can be used in Al alloys to improve elastic properties and creep resistance but only at very low levels, before brittleness becomes an issue.

Effect of Magnetism on Short-Range Order Formation in Fe-Si and Fe-Al Alloys

2011 ◽  
Vol 172-174 ◽  
pp. 618-623 ◽  
Author(s):  
Oleg I. Gorbatov ◽  
Yuri N. Gornostyrev ◽  
Andrey R. Kuznetsov ◽  
Andrei V. Ruban
Keyword(s):  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Magnetic Order ◽  
Al Alloys ◽  
Range Order ◽  
First Principles Calculations ◽  
Effective Interactions ◽  
Magnetic Structures ◽  
Effective Cluster

Short-range order formation in dilute Fe-Si and Fe-Al alloys has been investigated by statistical Monte Carlo simulations with effective interactions deduced from first principles calculations for different magnetic structures of bcc Fe. We find that the variation of the magnetic order from ferromagnetic to paramagnetic leads to significant changes in effective cluster interactions and, as follow, in short-range order parameters of alloys. It is shown in agreement with experiment the B2 type short-range order is formed above the Curie temperature,TC, while the D03type short-range order is preferred belowTC.

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