First-principles calculations of properties of orthorhombic iron carbideFe7C3at the Earth's core conditions

First-principles calculations of properties of orthorhombic iron carbide Fe7C3 at the Earths core conditions

The properties of iron under core conditions from first principles calculations

The Earth’s core is largely composed of iron (Fe). The phase relations and physical properties of both solid and liquid Fe are therefore of great geophysical importance. As a result, over the past 50 years the properties of Fe have been extensively studied experimentally. However, achieving the extreme pressures (up to 360 GPa) and temperatures (∼6000 K) found in the core provide a major experi...

control of the optical properties of nanoparticles by laser fields

در این پایان نامه، درهمتنیدگی بین یک سیستم نقطه کوانتومی دوگانه(مولکول نقطه کوانتومی) و میدان مورد مطالعه قرار گرفته است. از آنتروپی ون نیومن به عنوان ابزاری برای بررسی درهمتنیدگی بین اتم و میدان استفاده شده و تاثیر پارامترهای مختلف، نظیر تونل زنی(که توسط تغییر ولتاژ ایجاد می شود)، شدت میدان و نسبت دو گسیل خودبخودی بر رفتار درجه درهمتنیدگی سیستم بررسی شده اشت.با تغییر هر یک از این پارامترها، در...

the effect of taftan pozzolan on the compressive strength of concrete in the environmental conditions of oman sea (chabahar port)

cement is an essential ingredient in the concrete buildings. for production of cement considerable amount of fossil fuel and electrical energy is consumed. on the other hand for generating one tone of portland cement, nearly one ton of carbon dioxide is released. it shows that 7 percent of the total released carbon dioxide in the world relates to the cement industry. considering ecological issu...

Structural, electronic, and optical properties of NiAl3: First-principles calculations

We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...