Browsing Computational File Repository by Author "Brown University"

Al Melting Point Calculation Using SLUSCHI

Hong, Qi-Jun; van de Walle, Axel

We provide an example of melting temperature calculations using SLUSCHI (Solid and Liquid in Ultra-Small Coexistence with Hovering Interfaces).

Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations

Sun, Ruoshi; van de Walle, Axel (2016-04-07)

{111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo ...

First principles phase diagram calculations for the wurtzite-structure systems AlN-GaN, GaN-InN, and AlN-InN

Burton, Bejnamin P.; van de Walle, Axel; kattner, Ursula (2014-11-20)

First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational ...

NaCl-KCl

Burton, Bejnamin P.; van de Walle, Axel

First principles phase diagram calculations were performed for the system NaCl-KCl. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with- ...

Ta Melting Point Calculation by Small-cell Coexistence Method

Hong, Qijun; van de Walle, Axel (2014-08-16)

We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ...

TiO_X

Burton, Bejnamin P.; van de Walle, Axel (2014-09-29)

First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ...