© Department of Materials Science and Technology, IIT Delhi
High-Throughput Prediction of Planar Fault Energies in Ordered Compounds
Prof. K. V. Vamsi
Department of Metallurgical Engineering and Materials Science, IIT Indore, India
Abstract
Planar faults, such as Antiphase Boundaries (APBs) and Superlattice Stacking Faults (SSFs), are critical microstructural features that significantly influence the mechanical behavior of precipitate-strengthened, high-temperature structural alloys. Accurate and efficient prediction of their formation energies is thus essential for the rational design of advanced structural materials. In this talk, I will present recent advancements in the Diffuse Multi-Layer Fault (DMLF) model a high-throughput computational approach for estimating planar fault energies in ordered compounds and its application in alloy design. I will begin by outlining the fundamental principles of the DMLF model and its use in rapidly estimating planar fault energies in L1₂ compounds. This will be followed by our novel extension of the approach to D0₂₂ compounds, overcoming limitations in characterizing planar defects in these systems.
I will also discuss how we identify proximate crystal structures that effectively capture the local atomic environment around APBs in B2-ordered compounds, enabling fast and accurate energy predictions. In the context of Refractory High Entropy Alloys (RHEAs), this methodology offers a computationally efficient alternative to conventional supercell-based first-principles methods. The ability to screen compositions for desired fault energies facilitates accelerated alloy design and provides insights into deformation mechanisms, including defect segregation. I will conclude with potential future directions for the DMLF model and its broader impact on the computational design of next-generation alloys.
Bio
Dr. K. V. Vamsi is an Assistant Professor at IIT Indore. His research focuses on the development of high-temperature structural materials, with expertise in superalloys and Multi-Principal Element Alloys (MPEAS). He works on alloy design and deformation mechanisms using computational modeling approaches. He completed his B.E. in Metallurgical Engineering from Andhra University and earned his M.E. and Ph.D. in Materials Engineering from the Indian Institute of Science. He pursued postdoctoral research at the University of California, Santa Barbara (UCSB), where he worked on superalloys, MPEAs, and refractory HEAs. Following his postdoc, he served as a Consultant with the ICME Group at TCS Research in Pune before joining IIT Indore. Dr. Vamsi combines academic insight with hands-on industry experience, enriching his approach to materials research and education.
Abstract
Planar faults, such as Antiphase Boundaries (APBs) and Superlattice Stacking Faults (SSFs), are critical microstructural features that significantly influence the mechanical behavior of precipitate-strengthened, high-temperature structural alloys. Accurate and efficient prediction of their formation energies is thus essential for the rational design of advanced structural materials. In this talk, I will present recent advancements in the Diffuse Multi-Layer Fault (DMLF) model a high-throughput computational approach for estimating planar fault energies in ordered compounds and its application in alloy design. I will begin by outlining the fundamental principles of the DMLF model and its use in rapidly estimating planar fault energies in L1₂ compounds. This will be followed by our novel extension of the approach to D0₂₂ compounds, overcoming limitations in characterizing planar defects in these systems.
I will also discuss how we identify proximate crystal structures that effectively capture the local atomic environment around APBs in B2-ordered compounds, enabling fast and accurate energy predictions. In the context of Refractory High Entropy Alloys (RHEAs), this methodology offers a computationally efficient alternative to conventional supercell-based first-principles methods. The ability to screen compositions for desired fault energies facilitates accelerated alloy design and provides insights into deformation mechanisms, including defect segregation. I will conclude with potential future directions for the DMLF model and its broader impact on the computational design of next-generation alloys.
Bio
Dr. K. V. Vamsi is an Assistant Professor at IIT Indore. His research focuses on the development of high-temperature structural materials, with expertise in superalloys and Multi-Principal Element Alloys (MPEAS). He works on alloy design and deformation mechanisms using computational modeling approaches. He completed his B.E. in Metallurgical Engineering from Andhra University and earned his M.E. and Ph.D. in Materials Engineering from the Indian Institute of Science. He pursued postdoctoral research at the University of California, Santa Barbara (UCSB), where he worked on superalloys, MPEAs, and refractory HEAs. Following his postdoc, he served as a Consultant with the ICME Group at TCS Research in Pune before joining IIT Indore. Dr. Vamsi combines academic insight with hands-on industry experience, enriching his approach to materials research and education.
Abstract
Planar faults, such as Antiphase Boundaries (APBs) and Superlattice Stacking Faults (SSFs), are critical microstructural features that significantly influence the mechanical behavior of precipitate-strengthened, high-temperature structural alloys. Accurate and efficient prediction of their formation energies is thus essential for the rational design of advanced structural materials. In this talk, I will present recent advancements in the Diffuse Multi-Layer Fault (DMLF) model a high-throughput computational approach for estimating planar fault energies in ordered compounds and its application in alloy design. I will begin by outlining the fundamental principles of the DMLF model and its use in rapidly estimating planar fault energies in L1₂ compounds. This will be followed by our novel extension of the approach to D0₂₂ compounds, overcoming limitations in characterizing planar defects in these systems.
I will also discuss how we identify proximate crystal structures that effectively capture the local atomic environment around APBs in B2-ordered compounds, enabling fast and accurate energy predictions. In the context of Refractory High Entropy Alloys (RHEAs), this methodology offers a computationally efficient alternative to conventional supercell-based first-principles methods. The ability to screen compositions for desired fault energies facilitates accelerated alloy design and provides insights into deformation mechanisms, including defect segregation. I will conclude with potential future directions for the DMLF model and its broader impact on the computational design of next-generation alloys.
Bio
Dr. K. V. Vamsi is an Assistant Professor at IIT Indore. His research focuses on the development of high-temperature structural materials, with expertise in superalloys and Multi-Principal Element Alloys (MPEAS). He works on alloy design and deformation mechanisms using computational modeling approaches. He completed his B.E. in Metallurgical Engineering from Andhra University and earned his M.E. and Ph.D. in Materials Engineering from the Indian Institute of Science. He pursued postdoctoral research at the University of California, Santa Barbara (UCSB), where he worked on superalloys, MPEAs, and refractory HEAs. Following his postdoc, he served as a Consultant with the ICME Group at TCS Research in Pune before joining IIT Indore. Dr. Vamsi combines academic insight with hands-on industry experience, enriching his approach to materials research and education.
© Department of Materials Science and Engineering, IIT Delhi