Innovative design of mechanical structures from first principles

Author(s):  
Jonathan Cagan ◽  
Alice M. Agogino

In this paper a unique design methodology known as 1stPRINCE (FIRST PRINciple Computational Evalualor) is developed to perform innovative design of mechanical structures from first principle knowledge. The method is based on the assumption that the creation of innovative designs of physical significance, concerning geometric and material properties, requires reasoning from first principles. The innovative designs discovered by 1stPRINCE differ from routine designs in that new primitives are created. Monotonicity analysis and computer algebra are utilized to direct design variables in a globally optimal direction relative to the goals specified. In contrast to strict constraint propagation approaches, formal qualitative optimization techniques efficiently search the solution space in an optimizing direction, eliminate infeasible and suboptimal designs, and reason with both equality and inequality constraints. Modification of the design configuration space and the creation of new primitives, in order to meet the constraints or improve the design, are achieved by manipulating mathematical quantities such as the integral. The result is a design system which requires a knowledge base only of fundamental equations of deformation with physical constraints on variables, constitutive relations, and fundamental engineering assumptions; no pre-compiled knowledge of mechanical behavior is needed. Application of this theory to the design of a beam under torsion leads to designs of a hollow tube and a composite rod exhibiting globally optimal behavior. Further, these optimally-behaved designs are described symbolically as a function of the material properties and system parameters. This method is implemented in a LISP environment as a module in a larger intelligent CAD system that integrates qualitative, functional and numerical computation for engineering applications.

Impact ◽  
2020 ◽  
Vol 2020 (2) ◽  
pp. 52-53
Author(s):  
Lucy Sharp

Materials technology is a constantly evolving discipline, with new materials leading to novel applications. For example, new material properties arise from combining different materials into composites. Researching materials can help solve societal challenges, with the creation of innovative materials resulting in breakthroughs in overcoming hurdles facing humankind, including energy challenges and medical problems. Innovative materials breathe new life into industries and spur on scientific and technological discovery.


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
GuoWei Zhang ◽  
Chao Xu ◽  
MingJie Wang ◽  
Ying Dong ◽  
FengEr Sun ◽  
...  

AbstractFirst principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.


RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.


Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.


2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.


RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.


Author(s):  
Alireza Fathi ◽  
Abdollah Shadaram ◽  
Mohammad Alizadeh

This paper introduces a framework to perform a multi-objective multipoint aerodynamic optimization for an axial compressor blade. This framework considers through-flow design requirements and mechanical and manufacturing constraints. Typically, components of a blade design system include geometry generation tools, optimization algorithms, flow solvers, and objective functions. In particular, optimization algorithms and objective functions are tuned to reduce blade design calculation cost and to match designed blade performance to the through flow design criteria and mechanical and manufacturing constrains. In the present study, geometry parameters of blade are classified to three categories. For each category, a distinct optimization loop is applied. In outer loop, Gradient-based optimization techniques are used to optimize parameters of the second category and a two-dimensional compressible viscous flow code is used to simulate the cascade fluid flow. Surface curvature optimization is carried out in inner loop, and its objective function is defined by integrating the normalized curvature and curvature slope. The genetic algorithm is used to optimize the parameters in the interior loop. To highlight the capabilities of the design method and to develop design know-how, an initial profile is optimized with three different design philosophies. The highest performance improvement in the first case is 15% reduction in loss at design incidence angle. In the second case, 16.5% increase in allowable incidence angle range, improves blade’s performance at off design conditions.


2011 ◽  
Vol 213 ◽  
pp. 483-486
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Xiao Tian Guo ◽  
...  

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.


Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5339
Author(s):  
Lian Zhang ◽  
Rong Wang ◽  
Zhe Liu ◽  
Zhe Cheng ◽  
Xiaodong Tong ◽  
...  

This work studied the regulation of hole concentration and mobility in p-InGaN layers grown by metalorganic chemical vapor deposition (MOCVD) under an N-rich environment. By adjusting the growth temperature, the hole concentration can be controlled between 6 × 1017/cm3 and 3 × 1019/cm3 with adjustable hole mobility from 3 to 16 cm2/V.s. These p-InGaN layers can meet different requirements of devices for hole concentration and mobility. First-principles defect calculations indicate that the p-type doping of InGaN at the N-rich limiting condition mainly originated from Mg substituting In (MgIn). In contrast with the compensation of nitrogen vacancy in p-type InGaN grown in a Ga-rich environment, the holes in p-type InGaN grown in an N-rich environment were mainly compensated by interstitial Mg (Mgi), which has very low formation energy.


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