Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
4.4
2.9
Journals
Metals
Special Issues
Multiscale Modeling of Materials and Processes
share announcement

Multiscale Modeling of Materials and Processes

A special issue of Metals (ISSN 2075-4701).

Deadline for manuscript submissions: closed (15 August 2020) | Viewed by 22986

Special Issue Editors

Prof. Dr. Mohsen Asle Zaeem

E-Mail Website
Guest Editor
Department of Mechanical Engineering and Materials Science Program, Colorado School of Mines, Golden, CO 80401, USA
Interests: phase field modeling; phase transformation; mechanical behavior of materials; computational mechanics; 2D materials; computational materials science
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Garritt J. Tucker

E-Mail Website
Guest Editor
Department of Mechanical Engineering and Materials Science Program, Colorado School of Mines, Golden, Colorado 80401, USA
Interests: Mechanics of Materials; Multiscale Materials Modeling; Nanostructured Materials; Computational Materials Science; Nanomechanics; Deformation and Strengthening Mechanisms; Interfaces; Hierarchical Materials Design; Discovery and Design of Engineering Alloys

Special Issue Information

Dear Colleagues,

This Special Issue solicits articles demonstrating recent advancements in computational models for predicting formation and evolution of nano/microstructures in different manufacturing processes, also their effect on properties and performance of metals and alloys. In several material processing methods, such as casting, welding, and laser additive manufacturing, different nano/microstructures are created by means of solidification or solid state phase transformation, and they also determine the overall properties of the products. Recent advances in computational modeling techniques have made it possible to more effectively study and predict the structure-property-processing relations across many length-scales. This Special Issue solicits articles in the following areas:

  1. Computational modeling at different length scales of solid-liquid interfaces and solidification structures (e.g., dendritic structures).
  2. Computational modeling at different length scales of solid-solid interfaces and solid state phase transformations.
  3. Process simulations and predicting structure-property-processing relations.
  4. Computational modeling studies of defect formation and their effects on mechanical and physical properties of materials.
  5. Experimental studies that effectively verify and validate computational models.

Prof. Dr. Mohsen Asle Zaeem
Prof. Dr. Garritt J. Tucker
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computational modeling
  • solid-liquid interfaces
  • solidification
  • solid state phase transformations
  • defect formation

Published Papers (7 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

14 pages, 1748 KiB  
Article
Modeling Precipitation Hardening and Yield Strength in Cast Al-Si-Mg-Mn Alloys
by Emre Cinkilic, Xinyan Yan and Alan A. Luo
Metals 2020, 10(10), 1356; https://doi.org/10.3390/met10101356 - 11 Oct 2020
Cited by 15 | Viewed by 4670
Abstract
An integrated precipitation and strengthening model, incorporating the effect of precipitate morphology on precipitation kinetics and yield strength, is developed based on a modified Kampmann–Wagner numerical (KWN) framework with a precipitate shape factor. The optimized model was used to predict the yield strength [...] Read more.
An integrated precipitation and strengthening model, incorporating the effect of precipitate morphology on precipitation kinetics and yield strength, is developed based on a modified Kampmann–Wagner numerical (KWN) framework with a precipitate shape factor. The optimized model was used to predict the yield strength of Al-Si-Mg-Mn casting alloys produced by vacuum high pressure die casting at various aged (T6) conditions. The solid solution strengthening contribution of Mn, which is a common alloying element to avoid die soldering, was included in the model to increase the prediction accuracy. The experimental results and simulations show good agreement and the model is capable of reliably predicting yield strength of aluminum die castings after T6 heat treatment, providing a useful tool to tailor heat treatment for a variety of applications. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Graphical abstract

14 pages, 2001 KiB  
Article
Oxidation Induced Stresses in High-Temperature Oxidation of Steel: A Multiphase Field Study
by Alireza Toghraee and Mohsen Asle Zaeem
Metals 2020, 10(6), 801; https://doi.org/10.3390/met10060801 - 16 Jun 2020
Cited by 2 | Viewed by 2890
Abstract
Oxide growth and the induced stresses in the high-temperature oxidation of steel were studied by a multiphase field model. The model incorporates both chemical and elastic energy to capture the coupled oxide kinetics and generated stresses. Oxidation of a flat surface and a [...] Read more.
Oxide growth and the induced stresses in the high-temperature oxidation of steel were studied by a multiphase field model. The model incorporates both chemical and elastic energy to capture the coupled oxide kinetics and generated stresses. Oxidation of a flat surface and a sharp corner are considered at two high temperatures of 850 °C and 1180 °C to investigate the effects of geometry and temperature elevation on the shape evolution of oxides and the induced stresses. Results show that the model is capable of capturing the oxide thickness and its outward growth, comparable to the experiments. In addition, it was shown that there is an interaction between the evolution of oxide and the generated stresses, and the oxide layer evolves to reduce stress concentrations by rounding the sharp corners in the geometry. Increasing the temperature may increase or decrease the stress levels depending on the contribution of eigen strain in the generated elastic strain energy during oxidation. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

18 pages, 20025 KiB  
Article
Atomistic Study of the Role of Defects on α → ϵ Phase Transformations in Iron under Hydrostatic Compression
by Hoang-Thien Luu, Roberto G. A. Veiga and Nina Gunkelmann
Metals 2019, 9(10), 1040; https://doi.org/10.3390/met9101040 - 24 Sep 2019
Cited by 15 | Viewed by 4107
Abstract
It has long been known that iron undergoes a phase transformation from body-centered cubic/ α structure to the metastable hexagonal close-packed/ ε phase under high pressure. However, the interplay of line and planar defects in the parent material with the transformation process is [...] Read more.
It has long been known that iron undergoes a phase transformation from body-centered cubic/ α structure to the metastable hexagonal close-packed/ ε phase under high pressure. However, the interplay of line and planar defects in the parent material with the transformation process is still not fully understood. We investigated the role of twins, dislocations, and Cottrell atmospheres in changing the crystalline iron structure during this phase transformation by using Monte Carlo methods and classical molecular dynamics simulations. Our results confirm that embryos of ε -Fe nucleate at twins under hydrostatic compression. The nucleation of the hcp phase is observed for single crystals containing an edge dislocation. We observe that the buckling of the dislocation can help to nucleate the dense phase. The crystal orientations between the initial structure α -Fe and ε -Fe in these simulations are 110 b c c | | 0001 h c p . The presence of Cottrell atmospheres surrounding an edge dislocation in bcc iron retards the development of the hcp phase. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

12 pages, 20691 KiB  
Article
A Comparative Study of the Diffuse-Interface Model and Sharp-Interface Model in the Soldering Related Wetting Spreading Systems
by Guanpeng Liu, Jianyang Zhang, Min Lei, Yulong Li and Xuewen Li
Metals 2019, 9(9), 944; https://doi.org/10.3390/met9090944 - 28 Aug 2019
Cited by 1 | Viewed by 2441
Abstract
A typical dissolution wetting system, Bi-Sn eutectic filler metal over a Bi substrate in a high-purity argon atmosphere was investigated first using real-time in situ hot stage microscopy for the extensive use of the sharp-interface model and the diffuse-interface model in the modeling [...] Read more.
A typical dissolution wetting system, Bi-Sn eutectic filler metal over a Bi substrate in a high-purity argon atmosphere was investigated first using real-time in situ hot stage microscopy for the extensive use of the sharp-interface model and the diffuse-interface model in the modeling of brazing/soldering related wetting systems. Subsequently, the similarities and differences between the aforementioned models in describing the issues of the wetting and spreading interfaces were discussed in terms of soldering definition and theoretical formula derivation. It is noted that (i) the mutual dissolution diffusion between the liquid Bi-Sn solder and Bi substrate were obvious. As a result, the composition and volume of the liquid solder is constantly changing during the wetting and spreading process; (ii) the sharp-interface model is a special case of the diffuse-interface model of the Cahn-Hilliard nonlinear diffuse-equation under the convective dominant condition; (iii) although there are differences between the sharp-interface model and the diffuse-interface model, both of them could be used in brazing/soldering related processes; and, (iv) the agreement between the experimental and simulation results of the sharp-interface model is not as good as that of the diffuse-interface model, which can be attributed to the effects of the elements’ diffusion and the phase transformation. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

10 pages, 1631 KiB  
Article
Influence of Intergranular Mechanical Interactions on Orientation Stabilities during Rolling of Pure Aluminum
by Weimin Mao
Metals 2019, 9(4), 477; https://doi.org/10.3390/met9040477 - 25 Apr 2019
Cited by 2 | Viewed by 2253
Abstract
Taylor strain principles are widely accepted in current predominant crystallographic deformation theories and models for reaching the necessary stress and strain equilibria in polycrystalline metals. However, to date, these principles have obtained neither extensive experimental support nor sufficient theoretical explanation and understanding. Therefore, [...] Read more.
Taylor strain principles are widely accepted in current predominant crystallographic deformation theories and models for reaching the necessary stress and strain equilibria in polycrystalline metals. However, to date, these principles have obtained neither extensive experimental support nor sufficient theoretical explanation and understanding. Therefore, the validity and necessity of Taylor strain principles is questionable. The present work attempts to calculate the elastic energy of grains and their orientation stabilities after deformation, whereas the stress and strain equilibria are reached naturally, simply and reasonably based on the proposed reaction stress (RS) model without strain prescription. The RS model is modified by integrating normal RS in the transverse direction of rolling sheets into the model. The work hardening effect, which is represented by an effective dislocation distance, is connected with the engineering strength level of metals. Crystallographic rolling texture development in roughly elastic isotropic pure aluminum is simulated based on the modified RS model, whereas orientation positions and peak densities of main texture components, i.e., brass, copper and S texture, can be predicted accurately. RS σ12 commonly accumulates to a high level and features a strong influence on texture formation, whereas RS σ23 and σ31 hardly accumulate and can only promote random texture. Cube orientations can obtain certain stability under the effects of RSs including σ22. A portion of elastic strain energy remains around the grains. This phenomenon is orientation-dependent and connected to RSs during deformation. The grain stability induced by elastic strain energy may influence grain behavior in subsequent recovery or recrystallization. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

14 pages, 6277 KiB  
Article
On the Development of Material Constitutive Model for 45CrNiMoVA Ultra-High-Strength Steel
by Xin Hu, Lijing Xie, Feinong Gao and Junfeng Xiang
Metals 2019, 9(3), 374; https://doi.org/10.3390/met9030374 - 22 Mar 2019
Cited by 19 | Viewed by 3582
Abstract
For the implementation of simulations for large plastic deformation processes such as cutting and impact, the development of the constitutive models for describing accurately the dynamic plasticity and damage behaviors of materials plays a crucial role in the improvement of simulation accuracy. This [...] Read more.
For the implementation of simulations for large plastic deformation processes such as cutting and impact, the development of the constitutive models for describing accurately the dynamic plasticity and damage behaviors of materials plays a crucial role in the improvement of simulation accuracy. This paper focuses on the dynamic behaviors of 45CrNiMoVA ultra-high-strength torsion bar steel. According to investigation of the Split-Hopkinson pressure bar (SHPB) and Split-Hopkinson tensile bar (SHTB) tests at different strain rate and different temperatures, 45CrNiMoVA ultra-high-strength steel is characterized by strain hardening, strain-rate hardening and thermal softening effects. Based on the analysis on the mechanism of the experimental results and the limitation of classic Johnson-Cook (J-C) constitutive model, a modified J-C model by considering the phase transition at high temperature is established. The multi-objective optimization fitting method was used for fitting model parameters. Compared with the classic J-C constitutive model, the fitting accuracy of the modified J-C model significantly improved. In addition, finite element simulations for SHPB and SHTB based on the modified J-C model are conducted. The SHPB stress-strain curves and the fracture morphology of SHTB samples from simulations are in good agreement with those from tests. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

15 pages, 7970 KiB  
Article
Multiscale Comparison Study of Void Closure Law and Mechanism in the Bimetal Roll-Bonding Process
by Qingdong Zhang, Shuo Li, Rui Li and Boyang Zhang
Metals 2019, 9(3), 343; https://doi.org/10.3390/met9030343 - 18 Mar 2019
Cited by 5 | Viewed by 2342
Abstract
The void closure mechanism during the roll-bonding process was investigated using a multiscale approach, which includes contact deformation at the macro-scale and atomic bonding at the micro-scale. The closure process of the voids was observed using roll-bonding tests of 304 stainless steel/Q235 carbon [...] Read more.
The void closure mechanism during the roll-bonding process was investigated using a multiscale approach, which includes contact deformation at the macro-scale and atomic bonding at the micro-scale. The closure process of the voids was observed using roll-bonding tests of 304 stainless steel/Q235 carbon steel. A finite element model was built to simulate the macroscopic deformation process of 304/Q235 material, and a molecular dynamics model established to simulate the deformation process of the microscopic rough peaks. The closure law and mechanism of interface voids at the macro- and micro-scales were studied. The results show that the closure rate of interface voids decreases with the decrease in the average contact stress during the contact deformation process. In the atomic bonding process, the void closure rate is slow in the elastic deformation process. The ordered atoms near the interface become disordered as plastic deformation occurs, which increases the void closure rate and hinders dislocation propagation through the interface, resulting in significant strengthening effects via plastic deformation. Ultimately, a perfect lattice is reconstructed with void healing. In addition, the interface morphology after roll-bonding at the macro scale was determined by the morphology of the 304 steel with larger yield strength ratio, while the interface morphology at the micro-scale was mainly determined by the morphology of the Q235 steel with a higher yield strength. Full article
(This article belongs to the Special Issue Multiscale Modeling of Materials and Processes)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-7
Back to TopTop