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Computational Materials Science Lab

Texas A&M University College of Engineering

Alumni

Dehao Liu

dehao.liu@tamu.edu

n/a

Post-doctoral researcher
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail: dehao.liu@tamu.edu

 

Dehao Liu is currently a postdoctoral researcher in the Department of Materials Science & Engineering and Texas A&M Institute of Data Science at Texas A&M University. He is co-advised by Dr. Raymundo Arroyave from Materials Science & Engineering and Dr. Ulisses Braga-Neto from Electrical & Computer Engineering. He received his BS in mechanical engineering from Tsinghua University in 2016 and PhD in mechanical engineering from Georgia Institute of Technology in 2021. His research focuses on constructing comprehensive and robust process-structure-property relationships for systematic process and materials design for advanced manufacturing by combining multiscale multiphysics simulation, physics-constrained machine learning, and scalable versatile Bayesian optimization.

Elias J Muñoz

ejmunoz3@tamu.edu

n/a

Graduate Researcher
Arroyave Group, Texas A&M University

Topics:
– Micro-structure evolution of silicon carbides and other ceramic matrix composites (CMCs)

– Accelerated materials discovery using data-simulated-enabled framework

– Database creation and management of binary and ternary thermodynamic assessments

Current Work:
– Using an informatics-based approach, I look to discover new candidates for intermetallic melt infiltrants with optimal melting ranges and compatibilities with SiC and develop thermodynamic-based methods to discover alloy and process conditions for processing defect-free SiC/SiC composites by melt infiltration.

– Following that, we will then validate and demonstrate infiltrants through rapid infiltration methods.

 

Recent Publications/Presentations:

1. “Design and Discovery of Ceramic Matrix Composites By Assessment of Inverse Phase Stability and Microstructural Evolution.” AFRL Internship Poster Presentation. 08/2018

2. “High throughput CALPHAD assessments and phase-field algorithms for use in materials discovery. “ University of Michigan ICME Camp. 06/2018

3. “High throughput CALPHAD assessments and phase-field algorithms for use in materials discovery. “ CALPHAD XLVII Conference. 05/2018

Meelad Ranaiefar

mranaiefar@tamu.edu

n/a

Graduate Research Assistant
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail: mranaiefar@tamu.edu

 

 

 

Meelad Ranaiefar received his B.S. in Mechanical Engineering from Texas A&M and is now pursuing a Ph.D in Materials Science and Engineering. His current work involves modeling the contributing effect of differential evaporation on an additively manufactured part, consisting of nickel, titanium, niobium, or aluminum material.  This is because differential evaporation can be seen as a negative side effect in the additive manufacturing process, leading to undesired changes in the microstructure of a material, but, through modeling and greater understanding, it can be used to control location specific microstructure and properties in materials.

 

Research Interests:

  • Additive Manufacturing
  • Welding

Daniel J Sauceda

danielsauceda@tamu.edu

n/a

Undergraduate Research Assistant
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail: danielsauceda@tamu.edu

My research largely consists of creating, modifying, and implementing technologies that assist and streamline the computational research process for material scientists.

Link to the Research:

MSGalaxy Platform Workflow Design

Computational Preferences:

Computer Stack

OS: Ubuntu server 16.04
Desktop GUI: xfce4 with I3
RAM: 32 Gb
Hard Disk: 4Tb
Text editor: Emacs
Terminal: xfce4-terminal

Programming Stack

wrapper: Bash
language: Python
Database: PostgreSQL

 

 

 

Claudio Geraldo Schön

Visiting Professor

schoen@usp.br

n/a

Woongrak Son

son536@tamu.edu

n/a

Graduate Research Assistant
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail:

 

I’m from Korea which has beautiful mountains and oceans. I moved in college station, Texas on august 2014. I’m currently a PhD student in Materials Science and Engineering at Texas A&M University. I have joined Dr. Arroyave’s group in Fall 2014. My research area is investigating thermodynamic properties of alloys using first principle and ab initio calculations.

Anjana Talapatra

anjanatalapatra@tamu.edu

n/a

Anjana Talapatra

Anjana Talapatra

 

I am from India and have spent most of my life in Pune, a lovely city in Western Maharashtra, India. I spent some time working in Mumbai after my undergraduate education, which were two of the most fun-filled and enriching years of my life. After that, I came to TAMU to work my way towards a doctoral degree.

I am currently investigating structural transformations in Shape Memory Alloys. We use DFT and various optimization algorithms   to determine the energy barriers and associated minimum energy   pathways for structural phase transformations in these alloys. Additionally, I also work on developing thermodynamic models using the CALPHAD method.

Nathan Wilson

wilsonnater@tamu.edu

n/a

Graduate Research Assistant
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail: wilsonnater@tamu.edu

 

 

Nathan Wilson graduated from the University of Minnesota Material Science program. He currently works on using first principle methods to design and discover new materials, including combing first principle results with machine learning to improve predictions. Current work is focused on materials for energy, such as thermoelectrics.

Vahid Attari

attari.v@tamu.edu

n/a

Postdoctoral researcher
Arroyave Research Group, Texas A&M U.

Office: EIC bldg., room 113D
Phone:
E-Mail: attari.v@tamu.edu

Dr. Attari is a postdoctoral researcher in the Department of Materials Science and Engineering at Texas A&M University. He has a broad research background in computational materials that spans several disciplines in both academia and industry, focused on the future of electronic and energy materials. He holds a PhD degree in Materials Science and Engineering from Texas A&M, where he developed phase-field models of phase transitions in a number of key electronic (Cu/Sn/Cu interconnects), energy (Mg2SnSi thermoelectrics), and coating (Ti-based nitrides) materials. He has also created a large and diverse synthetic microstructure database utilizing the phase-field approach. This database along with several other microstructure datasets are currently curated at the Open Phase-field Microstructure Database (OPMD) and can be accessed via microstructures.net. He has bachelor’s and master’s degrees in Mechanical Engineering from Iran and Turkey, respectively. He is currently a member of the Chemistry and Physics of Materials Committee in The Minerals, Metals & Materials Society (TMS). He is also the current member of the board of directors of Electronic Device Failure Analysis Society (EDFAS).

 

Research Interests:

  • Constitutive modeling of response of materials
  • Phase field modeling and moving boundary problems
  • 3D integration and advanced packaging
  • Thermal transport and thermoelectric generators
  • Beyond lithium ion batteries
  • Acoustic metamaterials

Link to the Current Research:

Lead-free Solder Alloys

 

 

Selected Publications:

Strain-induced Suppression of the Miscibility Gap in Nanostructured Mg2Si-Mg2Sn Solid Solutions

Su-in Yi , Vahid Attari , Myunghwan Jeong , Jie Jian , sichuang xue , Haiyan Wang , Raymundo Arroyave and Choongho Yu

(a) Calculated elastochemical miscibility gap versus the chemical gap showing the shift of the miscibility gap and spinodal lines due to the strain energy impact. Experimental data are taken from the literature. The parameters used in calculation of the elastochemical miscibility gap are summarized in Table 2. (b) Enthalpy of formation. (c) Total elastochemical energy curves versus chemical energies at 420 °C, 520 °C, 620 °C, 720 °C, and 820 °C. (d) The three-dimensional strain–composition–temperature phase diagram for the Mg2Si–Mg2Sn pseudo-binary system. The red and green lines are elastochemical miscibility lines whereas the blue lines are chemical miscibility lines. For comparison, the miscibility gap from Kozlov et al. is plotted.

(a) Calculated elastochemical miscibility gap versus the chemical gap showing the shift of the miscibility gap and spinodal lines due to the strain energy impact. Experimental data are taken from the literature. The parameters used in calculation of the elastochemical miscibility gap are summarized in Table 2. (b) Enthalpy of formation. (c) Total elastochemical energy curves versus chemical energies at 420 °C, 520 °C, 620 °C, 720 °C, and 820 °C. (d) The three-dimensional strain–composition–temperature phase diagram for the Mg2Si–Mg2Sn pseudo-binary system. The red and green lines are elastochemical miscibility lines whereas the blue lines are chemical miscibility lines. For comparison, the miscibility gap from Kozlov et al. is plotted.

 

 

 

Article title: On the Interfacial Phase Growth and Vacancy Evolution during Accelerated Electromigration in Cu/Sn/Cu Microjoints.

Vahid Attari, Supriyo Ghosh, Thien Duong, Raymundo Arroyave March 2018

On the interfacial phase growth and vacancy evolution during accelerated electromigration in Cu/Sn/Cu microjoints

On the interfacial phase growth and vacancy evolution during accelerated electromigration in Cu/Sn/Cu microjoints

Article title: Phase Field Modeling of Joint Formation During Isothermal Solidification in 3DIC Micro Packaging

Attari, V. & Arroyave, R. J. Phase Equilib. Diffus. (2016) 37: 469. doi:10.1007/s11669-016-0475-x

 

 

Link to cool stuff:

3D Transient Microstructural Evolution Simulations

FORTRAN, advanced and resourceful

 

The local electric potential (V) in two dimension (2D)

Kubra Karayagiz

kubra87@tamu.edu

n/a

Graduate Research Assistant
Arroyave Research Group, Texas A&M U.

Office: Doherty Bldg., A301
Phone:
E-Mail: 

Kubra works on developing a multi-scale modeling framework which couples a finite element (FE) model to a phase-field (PF) model to simulate the microstructure evolution during Selective Laser Melting (SLM). The interested materials include Inconel 718, Ti-6Al-4V, NiNb and NiTi Shape Memory Alloys (SMAs). Her research interests lie in the field of additive manufacturing, rapid solidification, thermal and microstructural modeling.

 

Link to the Research:

Control of Variability in the Performance of Selective Laser Melting (SLM) Parts through Microstructure Control and Design

 

 

 

 

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