Muhammad Waqas Qureshi
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View article: Development of interatomic potential and effect of ordering on defect properties in CrMnV
Development of interatomic potential and effect of ordering on defect properties in CrMnV Open
Developing materials that can withstand extreme environments, such as high radiation doses and elevated temperatures, is crucial for next-generation particle accelerators, including the 2.4 MW Long-Baseline Neutrino Facility. High-Entropy …
View article: Predictive screening of phase stability in high-entropy ceramics
Predictive screening of phase stability in high-entropy ceramics Open
A physics-based, computationally efficient model accurately predicts the single-phase stability of high-entropy ceramics, enabling discovery of new compositions without relying on empirical descriptors.
View article: Unusual nanoscale amorphization of metallic chromium interfacing with SiC under high energy irradiation
Unusual nanoscale amorphization of metallic chromium interfacing with SiC under high energy irradiation Open
View article: Radiation induced segregation in titanium diboride
Radiation induced segregation in titanium diboride Open
View article: Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti2ZnX (X = C, N) MAX phases
Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti2ZnX (X = C, N) MAX phases Open
View article: Investigating a novel magnetic MAX phase nitride and its (001)-surfaces
Investigating a novel magnetic MAX phase nitride and its (001)-surfaces Open
View article: Unravelling the stability, electronic and physical properties in bulk and (001)-surfacesof newlysynthesized Ti2ZnX (X=C, N)MAX phases
Unravelling the stability, electronic and physical properties in bulk and (001)-surfacesof newlysynthesized Ti2ZnX (X=C, N)MAX phases Open
MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties, such as magnetism and catalysis. Here, we present our systematic density functional investiga…
View article: DFT insights into the new Hf-based chalcogenide MAX phase Hf2SeC
DFT insights into the new Hf-based chalcogenide MAX phase Hf2SeC Open
The physical characteristics of the novel chalcogenide MAX phase Hf2SeC have been investigated using the DFT method. The obtained lattice constant and elastic constants (Cij) are compared with previous results to check the consistency of o…
View article: Dft Analysis of Physical Properties of Quaternary Max Phase Nitrides (Fe0.5m0.5)2sin: (M= Cr & Mn)
Dft Analysis of Physical Properties of Quaternary Max Phase Nitrides (Fe0.5m0.5)2sin: (M= Cr & Mn) Open
View article: Effect of Alloy Carbides (VC, Mo2c) at Grain Boundary Locations on Plasma Nitriding of 8cr4mo4v Steel
Effect of Alloy Carbides (VC, Mo2c) at Grain Boundary Locations on Plasma Nitriding of 8cr4mo4v Steel Open
View article: Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases
Theoretical predictive screening of noble-metal-containing M3AuC2 (M = Ti, V, and Cr) MAX phases Open
View article: Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy
Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy Open
View article: Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M2AC (M = Cr, Zr, Hf; A = Al, Ga)
Ab-initio predictions of phase stability, electronic structure, and optical properties of (0001)-MAX surfaces in M2AC (M = Cr, Zr, Hf; A = Al, Ga) Open
View article: 以B2O3改性γ-Al2O3为载体制备低P/Ni摩尔比磷化镍加氢脱硫催化剂的研究
以B2O3改性γ-Al2O3为载体制备低P/Ni摩尔比磷化镍加氢脱硫催化剂的研究 Open
View article: Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications
Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications Open
A DFT study of the synthesized MAX phase Zr2SeC has been carried out for the first time to explore its physical properties for possible applications in many sectors. The studied properties are compared with prior known MAX phase Zr2SC. The…
View article: Fabrication and Mechanical Properties of Cr2AlC MAX Phase Coatings on TiBw/Ti6Al4V Composite Prepared by HiPIMS
Fabrication and Mechanical Properties of Cr2AlC MAX Phase Coatings on TiBw/Ti6Al4V Composite Prepared by HiPIMS Open
The high-power impulse magnetron sputtering (HiPIMS) technique is widely used owing to the high degree of ionization and the ability to synthesize high-quality coatings with a dense structure and smooth morphology. However, limited efforts…
View article: Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure Open
The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr 2 GaC and Hf 2 GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing …
View article: Newly synthesized MAX phase Zr<sub>2</sub>SeC: DFT insights into physical properties towards possible applications
Newly synthesized MAX phase Zr<sub>2</sub>SeC: DFT insights into physical properties towards possible applications Open
This is the first time study of the mechanical properties including Vickers hardness and elastic anisotropy, electronic charge density distribution, thermodynamic and optical properties of the synthesized MAX phase Zr2SeC via DF…
View article: Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation
Structural Stability, Electronic, Mechanical, Phonon, and Thermodynamic Properties of the M2GaC (M = Zr, Hf) MAX Phase: An ab Initio Calculation Open
The novel ternary carbides and nitrides, known as MAX phase materials with remarkable combined metallic and ceramic properties, offer various engineering and technological applications. Using ab initio calculations based on generalized gra…