Ab initio calculations of mechanical properties: Methods and applications

Pokluda, Jaroslav; Černý, Miroslav; Šob, Mojmı́r; Umeno, Yoshitaka

doi:10.1016/j.pmatsci.2015.04.001

Cited by 134 publications

(89 citation statements)

References 186 publications

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“…Similar to the previous works [2,3,4,5,7,8,9,11,12,13] Let U U U t = I I I +ε ε ε t be the symmetric transformation deformation gradient that transforms the crystal lattice of the parent phase 1 into the crystal lattice of the product phase 2 when both are under stress-free conditions. We decomposeε ε ε t into spherical ε 0t and deviatoric e e e t parts, ε ε ε t = 1/3ε 0t I I I + e e e t .…”

Section: Lattice Instability Criterionmentioning

confidence: 85%

“…The traditional approach [1,2,3,4,5,6,7,8,9,10,11,12] (coined as the generalized Born criterion) states that lattice instability occurs when det C C C = 0 for the first time, where C C C are the generalized elastic moduli. This general condition for different symmetries of the deformed lattice transforms to conditions that some elastic moduli or their combinations reduce to zero, which results in various reasonable/succesful applications.…”

Section: Introductionmentioning

confidence: 99%

“…This general condition for different symmetries of the deformed lattice transforms to conditions that some elastic moduli or their combinations reduce to zero, which results in various reasonable/succesful applications. For multilattices, relative shift vectors are included in instability criteria along with elastic moduli within the same description [9,13,11,12]. In addition, phonon stability (soft-mode) criteria [9,13,7,8,11,12] were applied.…”

Section: Introductionmentioning

confidence: 99%

“…For direct and reverse PTs between semiconducting Si I and metallic Si II phases, see [14] and the MD simulations below. For many other materials, while some softening is observed, elastic moduli and phonon frequencies are still far from 0 [11,12,14,15,16].…”

Section: Introductionmentioning

confidence: 99%

“…All of the above instabilities are related to inelastic structural changes, which generate dissipation and require order parameters for their description, which were neglected in [9,2,3,4,5,7,8,11,12,13,14,15].…”

Section: Introductionmentioning

confidence: 99%

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Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

2017

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A conceptually novel continuum/atomistic approach for predicting lattice instability during crystal-crystal phase transformations (PTs) is developed for the general loading with an arbitrary stress tensor and large strains. It is based on the synergistic combination of the generalized Landau-type theory for PTs and molecular dynamics (MD) simulations. The continuum approach describes the entire dissipative transformation process in terms of an order parameter, and the general form of the instability criterion is derived utilizing the second law of thermodynamics. The feedback from MD allowed us to present the instability criterion for both direct and reverse PTs in terms of the critical value of the modified transformation work, which is linear in components of the true stress tensor. It was calibrated by MD simulations for direct and reverse PTs between semiconducting silicon Si I and metallic Si II phases under just two different stress states. Then, it describes hundreds of MD simulations under various combinations of three normal and three shear stresses. In particular, the atomistic simulations show that the effects of all three shear stresses along cubic axes on lattice instability of Si I are negligible, which is in agreement with our criterion.

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Section: Lattice Instability Criterionmentioning

confidence: 85%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

2017

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Atomistic Modeling‐Based Design of Novel Materials

Holec¹,

Zhou

Riedl

et al. 2017

Adv Eng Mater

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Modern materials science increasingly advances via a knowledge-based development rather than a trialand-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples. of the Deutsche Forschungsgemeinschaft (DFG). D.M. acknowledges the Collaborative Research Center SFB-TR 87/2 "Pulsed high power plasmas for the synthesis of nanostructured functional layers" of the DFG. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC).

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First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni₃Al (001) in K418 Superalloy

Wang

Liu

Lin

et al. 2022

Advcd Theory and Sims

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In order to theoretically explore the interfacial bonding properties between the main phase (γ) and the second precipitated phase (γ') in K418 superalloy formed by direct laser deposition. First‐principles calculation is utilized to study the adhesion work, interfacial energy, electronic structure, bonding properties, and tensile properties between γ phase (Ni (001)) and γ' phase (Ni3Al (001)). The results show that the interface energy of the NiAl‐center (0.35–1.19 J m−2) is the smallest and therefore it is with the highest interface bonding strength. The electronic analysis suggests that strong Ni‐Al covalent and ionic bonds as well as Ni‐Ni metal bonds at the interface of the NiAl‐center model are formed with the appearance of obvious orbital hybridization. The yield strength of the NiAl‐top model reaches up to 19.38 GPa under the uniaxial tensile test, which is further increased when doped with those atoms of Re, Ta, and W, up to 20.38, 20.42, and 20.93 GPa, respectively. A fundamental understanding is presented here for the design of superalloys.

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Ab initio calculations of mechanical properties: Methods and applications

Cited by 134 publications

References 186 publications

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Atomistic Modeling‐Based Design of Novel Materials

First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni₃Al (001) in K418 Superalloy

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Ab initio calculations of mechanical properties: Methods and applications

Cited by 134 publications

References 186 publications

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion

Atomistic Modeling‐Based Design of Novel Materials

First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni3Al (001) in K418 Superalloy

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Product

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First‐Principles Study on Interfacial Bonding Characteristics and Tensile Deformation Behavior of Ni (001)/Ni₃Al (001) in K418 Superalloy